3,4-Dimethoxyphenylacetonitrile

Names

[ CAS No. ]:
93-17-4

[ Name ]:
3,4-Dimethoxyphenylacetonitrile

[Synonym ]:
(3,4-Dimethoxyphenyl)acetonitrile
3,4-dimethoxyphenylacetonitrile
MFCD00016395
EINECS 202-225-1
Acetonitrile, (3,4-dimethoxyphenyl)-
2-(3,4-dimethoxyphenyl)acetonitrile
3,4-Dimethoxyphenylacetonitirle
Benzeneacetonitrile, 3,4-dimethoxy-

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
319.7±0.0 °C at 760 mmHg

[ Melting Point ]:
54-57 °C(lit.)

[ Molecular Formula ]:
C₁₀H₁₁NO₂

[ Molecular Weight ]:
177.200

[ Flash Point ]:
116.6±16.4 °C

[ Exact Mass ]:
177.078979

[ PSA ]:
42.25000

[ LogP ]:
1.19

[ Vapour Pressure ]:
0.0±0.6 mmHg at 25°C

[ Index of Refraction ]:
1.512

[ Water Solubility ]:
insoluble

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: AL9325000

CHEMICAL NAME :: Acetonitrile, 3,4-dimethoxyphenyl-

CAS REGISTRY NUMBER :: 93-17-4

BEILSTEIN REFERENCE NO. :: 1956100

LAST UPDATED :: 199612

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C10-H11-N-O2

MOLECULAR WEIGHT :: 177.22

WISWESSER LINE NOTATION :: NC1R CO1 DO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1500 mg/kg

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

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: 26(2),55,1982

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1029 mg/kg

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

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: 26(2),55,1982

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

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 178 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#00302

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Gloves

[ Hazard Codes ]:
T:Toxic;Xn:Harmful;

[ Risk Phrases ]:
R22;R23/24/25

[ Safety Phrases ]:
S36/37-S45-S22

[ RIDADR ]:
3276

[ WGK Germany ]:
3

[ RTECS ]:
AL9325000

[ Packaging Group ]:
I; II; III

[ Hazard Class ]:
6.1

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

DownStream

Customs

[ 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%

Articles

(Z)-3-(Benzo[b]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile and (E)-3-(benzo[b]thiophen-2-yl)-2-(3,4-dimethoxyphenyl)acrylonitrile. [corrected].

Acta Crystallogr. C 63(Pt 12) , o743-5, (2007)

The title compounds, C20H17NO3S, (I), and C19H15NO2S, (II), were prepared by the reaction of benzo[b]thiophene-2-carbaldehyde with (3,4,5-trimethoxyphenyl)acetonitrile and (3,4-dimethoxyphenyl)acetoni...

[Toxicity of 3,4-dimethoxyphenylacetonitrile].

Gig. Tr. Prof. Zabol. (2) , 55, (1982)

Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: a combined experimental and theoretical analysis.

Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 82(1) , 444-55, (2011)

This work presents the synthesis and characterization of a novel compound, 3-(4-methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile (abbreviated as 3-(4MP)-2-(4-NP)-AN, C(16)H(12)N(2)O(3)). The spectrosc...

Related Compounds

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