1-Isocyanatobutane

Names

[ CAS No. ]:
111-36-4

[ Name ]:
1-Isocyanatobutane

[Synonym ]:
n-butyl isocynate
n-Butyl isocyanate
1-Isocyanatobutane
1-Butyl Isocyanate
Butylisocyanat
n-C4H9NCO
Butyl isocyanate
Isocyanic Acid Butyl Ester
EINECS 203-862-8
n-bic
Butane, 1-isocyanato-
ISOCYANATOBUTANE
n-butyl isocyanante
butyl-isocyanate
BIC
MFCD00002046

Chemical & Physical Properties

[ Density]:
0.9±0.1 g/cm3

[ Boiling Point ]:
115.0±0.0 °C at 760 mmHg

[ Melting Point ]:
85.5℃

[ Molecular Formula ]:
C₅H₉NO

[ Molecular Weight ]:
99.131

[ Flash Point ]:
17.8±0.0 °C

[ Exact Mass ]:
99.068413

[ PSA ]:
29.43000

[ LogP ]:
2.42

[ Vapour density ]:
3 (vs air)

[ Vapour Pressure ]:
19.4±0.2 mmHg at 25°C

[ Index of Refraction ]:
1.429

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NQ8250000

CHEMICAL NAME :: Isocyanic acid, butyl ester

CAS REGISTRY NUMBER :: 111-36-4

LAST UPDATED :: 199710

DATA ITEMS CITED :: 15

MOLECULAR FORMULA :: C5-H9-N-O

MOLECULAR WEIGHT :: 99.15

WISWESSER LINE NOTATION :: OCN4

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 600 mg/kg

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

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3 gm/m3

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

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 150 mg/kg

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

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 680 mg/m3

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

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

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

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1 mg/kg

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

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#05701

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 6 gm/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal)

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0528441

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 250 mg/kg

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

REFERENCE :: GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(3),53,1976

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

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: >1 gm/kg

TOXIC EFFECTS :: Skin and Appendages - dermatitis, other (after systemic exposure)

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0528347 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 15 mg/m3/6H/5D-I

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - other changes Lungs, Thorax, or Respiration - changes in lung weight Biochemical - Metabolism (Intermediary) - other proteins

REFERENCE :: ARTODN Archives of Toxicology. (Springer-Verlag, Heidelberger Pl. 3, D-1000 Berlin 33, Fed. Rep. Ger.) V.32- 1974- Volume(issue)/page/year: 66,118,1992 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:STEL 1 mg/m3 JAN 1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83605 No. of Facilities: 23 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 585 (estimated)

Safety Information

[ Symbol ]:

GHS02, GHS05, GHS06, GHS08

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H225-H302-H311-H314-H330-H334

[ Precautionary Statements ]:
P210-P260-P280-P284-P305 + P351 + P338-P310

[ Personal Protective Equipment ]:
Faceshields;full-face respirator (US);Gloves;Goggles;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
F:Flammable

[ Risk Phrases ]:
R11;R21/22;R26;R34;R37;R42/43

[ Safety Phrases ]:
S23-S26-S28-S36/37/39-S45

[ RIDADR ]:
UN 2485 6.1/PG 1

[ WGK Germany ]:
1

[ RTECS ]:
NQ8250000

[ Packaging Group ]:
I

[ Hazard Class ]:
6.1(a)

[ HS Code ]:
2929109000

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

DownStream

Customs

[ HS Code ]: 2929109000

[ Summary ]:
2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Articles

n-Butyl isocyanide oxidation at the [NiFe4S4OH(x)] cluster of CO dehydrogenase.

J. Biol. Inorg. Chem. 17(2) , 167-73, (2012)

Carbon monoxide dehydrogenases (CODHs) catalyze the reversible oxidation of carbon monoxide by reaction with water to yield carbon dioxide, two protons, and two electrons. Two principal types of CODHs...

Assessing N,N'-Dibutylurea (DBU) formation in soils after application of n-butylisocyanate and benlate fungicides.

J. Agric. Food Chem. 52(4) , 747-54, (2004)

N,N'-Dibutylurea (DBU) is a breakdown product of benomyl [methyl 1-(butylcarbamoyl)-2-benzimidazole carbamate], the active ingredient in Benlate fungicides, and has been proposed as one cause for crop...

Butyl isocyanide as a probe of the activation mechanism of soluble guanylate cyclase. Investigating the role of non-heme nitric oxide.

J. Biol. Chem. 282(49) , 35741-8, (2007)

Nitric oxide (NO) is a physiologically relevant activator of the hemoprotein soluble guanylate cyclase (sGC). In the presence of NO, sGC is activated several hundredfold above the basal level by a mec...