2-(chloromethyl)-6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid hydrochloride

• ChemBase ID: 261200
• Molecular Formular: C9H7Cl2FN2O2
• Molecular Mass: 265.0684832
• Monoisotopic Mass: 263.98686105
• SMILES: c1(c2nc([nH]c2cc(c1)F)CCl)C(=O)O.Cl
• Canonical SMILES: ClCc1nc2c([nH]1)cc(cc2C(=O)O)F.Cl
• InChI: InChI=1S/C9H6ClFN2O2.ClH/c10-3-7-12-6-2-4(11)1-5(9(14)15)8(6)13-7;/h1-2H,3H2,(H,12,13)(H,14,15);1H
• InChIKey: IIYJECSLPJZOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid hydrochloride
• Synonyms: 2-(chloromethyl)-6-fluoro-1H-1,3-benzodiazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12912813
• PubChem SID: 164317110
• PubChem CID: 45791733

CALCULATED PROPERTIES

• Acid pKa: 0.72176737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.364164
• LogD (pH = 7.4): -1.6273744
• Log P: 0.07615166
• Molar Refractivity: 51.635 cm^3
• Polarizability: 20.423939 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.371

Product Information

• Purity: 95%