2-chloro-1H-1,3-benzodiazole

• ChemBase ID: 78376
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: [nH]1c(nc2ccccc12)Cl
• Canonical SMILES: Clc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
• InChIKey: AYPSHJCKSDNETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-1H-1,3-benzodiazole
• Synonyms: 2-Chlorobenzimidazole; 2-chloro-1H-benzo[d]imidazole; 2-Chloro-1H-benzimidazole; 2-chlorobenzimidazole; 2-氯苯并咪唑

Database IDs

• CAS Number: 4857-06-1; 1080176
• EC Number: 225-453-3
• MDL Number: MFCD00051944
• Beilstein Number: 116526
• PubChem SID: 24881379; 24865807; 162043145
• PubChem CID: 78572

CALCULATED PROPERTIES

• Acid pKa: 9.428933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.170903
• LogD (pH = 7.4): 2.1699393
• Log P: 2.1735184
• Molar Refractivity: 39.9944 cm^3
• Polarizability: 16.594547 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C; 195 - 197°C; 207-211 °C(lit.); ca 180-185°C
• Hydrophobicity(logP): 2.382

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95%; 95+%; 97%; 98%
• Grade: technical grade
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 412538

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 592277

Packaging
5, 25 g in glass bottle