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Product Name: Propanenitrile,3,3'-iminobis-
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Purity: 98.0%
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111-94-4

111-94-4 structure

Name: Propanenitrile,3,3'-iminobis-
Chemical Name: 3,3'-iminodipropionitrile
CAS Number: 111-94-4
Molecular Formula: C₆H₉N₃
Molecular Weight: 123.15600
Catalog: Chemical reagent Organic reagent Cyanide/nitrile
Create Date: 2018-09-16 12:07:30
Modify Date: 2024-01-02 22:03:03

Name	3,3'-iminodipropionitrile
Synonyms	EINECS 203-922-3 MFCD00001956 2341i.s. 3,3'-Iminodipropionitrile BIS(CYANOETHYL)AMINE HN(CH2CH2CN)2 3-[(2-cyanoethyl)amino]propanenitrile 3,3‘-Iminodipropionitrile bis(2-cyanoethyl)amine USAF a-8564 di-(2-cyanoethyl)amine IDPN BBCE iminodipropionitrile

Density	1.02 g/mL at 25 °C(lit.)
Boiling Point	205 °C25 mm Hg(lit.)
Melting Point	-6 °C
Molecular Formula	C₆H₉N₃
Molecular Weight	123.15600
Flash Point	>230 °F
Exact Mass	123.08000
PSA	59.61000
LogP	0.79426
Vapour Pressure	0.00019mmHg at 25°C
Index of Refraction	n20/D 1.47(lit.)
Stability	Stable, but moisture sensitive. Reaction with moisture may lead to a build up of pressure in sealed bottles. Combustible. Incompatible with strong oxidizing agents.

CHEMICAL IDENTIFICATION

RTECS NUMBER :: UG2975000

CHEMICAL NAME :: Propionitrile, 3,3'-iminodi-

CAS REGISTRY NUMBER :: 111-94-4

BEILSTEIN REFERENCE NO. :: 1746455

LAST UPDATED :: 199710

DATA ITEMS CITED :: 18

MOLECULAR FORMULA :: C6-H9-N3

MOLECULAR WEIGHT :: 123.18

WISWESSER LINE NOTATION :: NC2M2CN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,924,1986

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: AJOPAA American Journal of Ophthalmology. (Ophthalmic Pub. Co., 435 N. Michigan Ave., Suite 1415, Chicago, IL 60611) Series 3: V.1- 1918- Volume(issue)/page/year: 29,1363,1946

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,924,1986 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2700 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 31,60,1949

TYPE OF TEST :: LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4000 ppm/1H

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0522881

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >2600 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 122,94,1959

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: >3200 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - ataxia

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555367

TYPE OF TEST :: LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 300 ug/m3/6H

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555367

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 200 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 2520 uL/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 10,61,1954

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: >10 mL/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0522881 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2800 mg/kg/2W-I

TOXIC EFFECTS :: Behavioral - muscle contraction or spasticity Skin and Appendages - hair Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0522881

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 600 mg/kg/3D-I

TOXIC EFFECTS :: Sense Organs and Special Senses (Ear) - change in acuity Behavioral - changes in motor activity (specific assay) Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :: NETEEC Neurotoxicology and Teratology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.9- 1987- Volume(issue)/page/year: 13,575,1991

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1109 mg/kg/3D-I

TOXIC EFFECTS :: Spinal Cord - other degenerative changes

REFERENCE :: TOPADD Toxicologic Pathology. (c/o Dr. F.A. de la Iglesia, Warner-Lambert Co., Pharmaceutical Research Div., POB 1047, Ann Arbor, MI 48106) V.6(3/4)- 1978- Volume(issue)/page/year: 19,622,1991 ** REPRODUCTIVE DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 840 mg/kg

SEX/DURATION :: female 1-21 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)

REFERENCE :: SEIJBO Senten Ijo. Congenital Anomalies. (Nippon Senten Ijo Gakkai, c/o Kinki Daigaku Igakubu Kaibagaku Kyoshitsu, 380 Nishiyama, Sayama-cho, Mirami-Kawachi-gun, Osaka-fu, Japan) V.1-26, 1960-86. For publisher information, see CGANE7. Volume(issue)/page/year: 21,407,1981

Symbol	GHS07
Signal Word	Warning
Hazard Statements	H315-H319-H335
Precautionary Statements	P261-P305 + P351 + P338
Personal Protective Equipment	Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes	Xi
Risk Phrases	R36/37/38
Safety Phrases	S26
RIDADR	UN 3334
WGK Germany	2
RTECS	UG2975000
HS Code	2926909090

107-13-1

~99%

111-94-4

Literature: The Research Foundation of State University of New York Patent: US6342492 B1, 2002 ; Location in patent: Page column 6 - 7 ;

107-13-1

~46%

151-18-8

111-94-4

Literature: Chemistry of Heterocyclic Compounds, , vol. 39, # 10 p. 1317 - 1325

542-76-7

111-94-4

Literature: US2552072 , ;

7664-41-7

107-13-1

151-18-8

7528-78-1

Detail

Literature: Journal of the American Chemical Society, , vol. 66, p. 725,728 Org.Reactions, , vol. 5, p. 82,113 Tabelle I Journal of the American Chemical Society, , vol. 67, p. 1995 Journal of the American Chemical Society, , vol. 67, p. 93 Journal of the American Chemical Society, , vol. 69, p. 845,846

151-18-8

107-13-1

111-94-4

Literature: Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), , vol. 20, p. 1131 - 1136 Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, , vol. 20, p. 1222 - 1228 DE896650 , ;

Precursor 4
107-13-1 542-76-7 7664-41-7 151-18-8
DownStream 10
1116-82-1 4164-33-4 4963-47-7 56-18-8
109-76-2 143766-89-6 14247-04-2 505-47-5
20373-91-5 2372-77-2

HS Code	2926909090
Summary	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

111-94-4	16688-98-5
68412-52-2	18664-94-3
1555-58-4	32061-28-2
1116-82-1	3217-00-3
7357-50-8	2465-94-3