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

• ChemBase ID: 16709
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: n1c([nH]c2c1cccc2)CCl
• Canonical SMILES: ClCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)
• InChIKey: SPMLMLQATWNZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Chloromethyl)benzimidazole; 2-(Chloromethyl)-1H-1,3-benzimidazole; 2-(Chloromethyl)-1H-benzimidazole 97%; 2-(chloromethyl)-1H-benzimidazole; 2-(chloromethyl)-1H-benzo[d]imidazole; 2-(Chloromethyl)benzimidazole; 2-chloromethylbenzimidazole; 2-(氯甲基)苯并咪唑

Database IDs

• CAS Number: 4857-04-9; 1080123
• EC Number: 225-452-8
• MDL Number: MFCD00005602
• PubChem SID: 24892767; 160980016
• PubChem CID: 78571

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9180486
• Log P: 1.9199126
• Molar Refractivity: 44.1624 cm^3
• Polarizability: 18.30008 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.468188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7955941

PROPERTIES

Physical Property

• Melting Point: 141-143°C dec.; 146 - 148 °C; 146-148 °C (dec.)(lit.); 146-148(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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: >95%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C8H7ClN2

DETAILS

Sigma Aldrich - C52055

Packaging
25 g in poly bottle
5 g in glass bottle