1-methyl-1H-1,3-benzodiazole-5-carbonyl chloride hydrochloride

• ChemBase ID: 76035
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: n1cn(c2c1cc(cc2)C(=O)Cl)C.Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)ncn2C.Cl
• InChI: InChI=1S/C9H7ClN2O.ClH/c1-12-5-11-7-4-6(9(10)13)2-3-8(7)12;/h2-5H,1H3;1H
• InChIKey: SGNORNZSRSQMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-5-carbonyl chloride hydrochloride
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-5-carbonyl chloride hydrochloride
• Synonyms: 1-Methyl-1H-benzimidazole-5-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 906352-57-6
• MDL Number: MFCD09817460
• PubChem SID: 162040953
• PubChem CID: 24229458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6373475
• LogD (pH = 7.4): 1.6736047
• Log P: 1.6740927
• Molar Refractivity: 50.9799 cm^3
• Polarizability: 20.150772 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227.5-231.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%