(2-Benzimidazolyl)acetonitrile

Modify Date: 2024-01-02 18:38:07

(2-Benzimidazolyl)acetonitrile Structure
(2-Benzimidazolyl)acetonitrile structure
 Common Name (2-Benzimidazolyl)acetonitrile
CAS Number 4414-88-4 Molecular Weight 157.172
Density 1.3±0.1 g/cm3 Boiling Point 439.5±28.0 °C at 760 mmHg
Molecular Formula C9H7N3 Melting Point 200-205 °C (dec.)(lit.)
MSDS N/A Flash Point 142.5±9.2 °C

 Names

Name (2-Benzimidazolyl)acetonitrile
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.3±0.1 g/cm3
Boiling Point 439.5±28.0 °C at 760 mmHg
Melting Point 200-205 °C (dec.)(lit.)
Molecular Formula C9H7N3
Molecular Weight 157.172
Flash Point 142.5±9.2 °C
Exact Mass 157.063995
PSA 52.47000
LogP 0.94
Vapour Pressure 0.0±1.1 mmHg at 25°C
Index of Refraction 1.685

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DD5650000
CHEMICAL NAME :
2-Benzimidazoleacetonitrile
CAS REGISTRY NUMBER :
4414-88-4
BEILSTEIN REFERENCE NO. :
0128461
LAST UPDATED :
199712
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C9-H7-N3
MOLECULAR WEIGHT :
157.19
WISWESSER LINE NOTATION :
T56 BM DNJ C1CN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Sex chromosome loss and nondisjunction
TEST SYSTEM :
Yeast - Saccharomyces cerevisiae
DOSE/DURATION :
250 mg/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 343,185,1995

 Safety Information

Hazard Codes Xn:Harmful;
Risk Phrases R20/21/22;R36/37/38
Safety Phrases S26-S37/39-S24/25
RIDADR 3276
WGK Germany 3
RTECS DD5650000
Packaging Group III
Hazard Class 6.1
HS Code 2933990090

 Synthetic Route

o-Phenylenediamine structure

o-Phenylenediamine

CAS#:95-54-5

Malononitrile structure

Malononitrile

CAS#:109-77-3

~%

(2-Benzimidazolyl)acetonitrile Structure

(2-Benzimidazol...

CAS#:4414-88-4

Literature: Ciba-Geigy AG Patent: US4064136 A1, 1977 ;
2-(1H-1,3-benzimidazol-2-yl)-2-(tetrahydro-2-furanyliden)acetonitrile structure

2-(1H-1,3-benzi...

CAS#:1262791-57-0

~85%

(2-Benzimidazolyl)acetonitrile Structure

(2-Benzimidazol...

CAS#:4414-88-4

Literature: Khilya; Baglay; Volovenko Chemistry of Heterocyclic Compounds, 2010 , vol. 46, # 8 p. 934 - 937
Ethyl cyanoacetate structure

Ethyl cyanoacetate

CAS#:105-56-6

o-Phenylenediamine structure

o-Phenylenediamine

CAS#:95-54-5

~70%

(2-Benzimidazolyl)acetonitrile Structure

(2-Benzimidazol...

CAS#:4414-88-4

Literature: Dekhane, Deepak V.; Pawar, Shivaji S.; Gupta, Sunil V.; Shingare, Murlidhar S.; Thore, Shivaji N. Chinese Chemical Letters, 2010 , vol. 21, # 5 p. 519 - 523
o-Phenylenediamine structure

o-Phenylenediamine

CAS#:95-54-5

1H-Pyrazole-1-propanenitrile,3,5-dimethyl-b-oxo- structure

1H-Pyrazole-1-p...

CAS#:36140-83-7

~%

(2-Benzimidazolyl)acetonitrile Structure

(2-Benzimidazol...

CAS#:4414-88-4

Literature: Rady, Eman A. El Heterocyclic Communications, 2012 , vol. 18, # 4 p. 215 - 221
o-Phenylenediamine structure

o-Phenylenediamine

CAS#:95-54-5

2-Cyanoacetamide structure

2-Cyanoacetamide

CAS#:107-91-5

~59%

(2-Benzimidazolyl)acetonitrile Structure

(2-Benzimidazol...

CAS#:4414-88-4

Literature: Fairley; Tidwell; Donkor; Naiman; Ohemeng; Lombardy; Bentley; Cory Journal of Medicinal Chemistry, 1993 , vol. 36, # 12 p. 1746 - 1753
Cyanoacetic acid structure

Cyanoacetic acid

CAS#:372-09-8

o-Phenylenediamine structure

o-Phenylenediamine

CAS#:95-54-5

~50%

(2-Benzimidazolyl)acetonitrile Structure

(2-Benzimidazol...

CAS#:4414-88-4

Literature: Das, Jagattaran; Rao, C.V. Laxman; Sastry; Roshaiah; Sankar, P. Gowri; Khadeer, Abdul; Kumar, M. Sitaram; Mallik, Arundhuti; Selvakumar; Iqbal, Javed; Trehan, Sanjay Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 2 p. 337 - 343
2-(1-(1-ethoxyethyl)-1H-benzo[d]imidazol-2-yl)acetonitrile structure

2-(1-(1-ethoxye...

CAS#:74586-48-4

~%

(2-Benzimidazolyl)acetonitrile Structure

(2-Benzimidazol...

CAS#:4414-88-4

Ethanol structure

Ethanol

CAS#:64-17-5

ch3cho structure

ch3cho

CAS#:75-07-0

Literature: Loennberg, Harri; Kaeppi, Rainer Tetrahedron, 1980 , vol. 36, p. 913 - 918

 Customs

HS Code 2933990090
Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

 Synonyms

1H-Benzimidazol-2-ylacetonitrile
EINECS 224-574-9
(1H-BENZOIMIDAZOL-2-YL)-ACETONITRILE
2-(1H-benzo[d]imidazol-2-yl)acetonitrile
1H-Benzimidazole-2-acetonitrile
MFCD00005601
2-(Cyanomethyl)benzimidazole
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