2-(2-chlorophenyl)-1H-1,3-benzodiazole

• ChemBase ID: 139662
• Molecular Formular: C13H9ClN2
• Molecular Mass: 228.67696
• Monoisotopic Mass: 228.04542598
• SMILES: c1ccc(c(c1)c1[nH]c2ccccc2n1)Cl
• Canonical SMILES: Clc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9ClN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)
• InChIKey: OILIYWFQRJOPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-chlorophenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-Chlorophenyl)benzimidazole; 2-(2-chlorophenyl)-1h-benzimidazole; 2-(2-氯苯基)苯并咪唑

Database IDs

• CAS Number: 3574-96-7
• MDL Number: MFCD00051632
• Beilstein Number: 173013
• PubChem SID: 162233910; 24882496
• PubChem CID: 77123

CALCULATED PROPERTIES

• Acid pKa: 11.236409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7895336
• LogD (pH = 7.4): 3.8868556
• Log P: 3.888319
• Molar Refractivity: 74.8749 cm^3
• Polarizability: 26.842218 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-236°C; 234-238 °C(lit.)

Safety Information

• RTECS: DD6963500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H9ClN2

DETAILS

Sigma Aldrich - 632600

Packaging
5, 25 g in glass bottle