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

• ChemBase ID: 269810
• Molecular Formular: C8H7Cl2FN2
• Molecular Mass: 221.0589832
• Monoisotopic Mass: 219.99703181
• SMILES: n1c2c([nH]c1CCl)cccc2F.Cl
• Canonical SMILES: ClCc1nc2c([nH]1)cccc2F.Cl
• InChI: InChI=1S/C8H6ClFN2.ClH/c9-4-7-11-6-3-1-2-5(10)8(6)12-7;/h1-3H,4H2,(H,11,12);1H
• InChIKey: PWEODTLRDGURBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167149
• PubChem SID: 164325720
• PubChem CID: 50988611

CALCULATED PROPERTIES

• Acid pKa: 11.306408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0548766
• LogD (pH = 7.4): 2.0624688
• Log P: 2.0626144
• Molar Refractivity: 44.3788 cm^3
• Polarizability: 17.980259 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.348

Product Information

• Purity: 95%