2-(1H-1,3-benzodiazol-2-yl)acetonitrile

• ChemBase ID: 38096
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: c1cc2c(cc1)[nH]c(CC#N)n2
• Canonical SMILES: N#CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H7N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2,(H,11,12)
• InChIKey: BWOVACANEIVHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)acetonitrile
• Synonyms: 1H-Benzimidazol-2-ylacetonitrile; 2-(Cyanomethyl)-1H-benzimidazole; (1H-Benzimidazol-2-yl)acetonitrile; 2-Cyanomethylbenzimidazole; (2-Benzimidazolyl)acetonitrile; (1H-Benzoimidazol-2-yl)-acetonitrile; 2-(1H-benzo[d]imidazol-2-yl)acetonitrile; (2-Benzimidazolyl)acetonitrile; (2-Benzimidazolyl)acetonitrile; 2-(Cyanomethyl)benzimidazole; 2-Benzimidazoleacetonitrile; 2-benzimidazolylacetonitrile; 2-氰甲基苯并咪唑; (2-苯并咪唑基)乙腈; 2-苯并咪唑基乙腈

Database IDs

• CAS Number: 4414-88-4
• EC Number: 224-574-9
• MDL Number: MFCD00005601
• Beilstein Number: 128461
• PubChem SID: 24891833; 24847499; 161001403
• PubChem CID: 20455

CALCULATED PROPERTIES

• Acid pKa: 10.4848585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3033017
• LogD (pH = 7.4): 1.3320471
• Log P: 1.332746
• Molar Refractivity: 44.7326 cm^3
• Polarizability: 18.184864 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-205 °C (dec.)(lit.); 200-205(dec.)°C; 206-211°C
• Partition Coefficient: 1.07

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DD5650000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22
• Safety Statements: 26-37/39; 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280F
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85-90% (HPLC); 95+%; 97%; 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C9H7N3

DETAILS

Sigma Aldrich - B5291

Packaging
10 g in glass bottle