(3-chloro-5-fluorophenyl)methanamine hydrochloride

• ChemBase ID: 297755
• Molecular Formular: C7H8Cl2FN
• Molecular Mass: 196.0495232
• Monoisotopic Mass: 195.00178284
• SMILES: c1c(cc(cc1F)Cl)CN.Cl
• Canonical SMILES: NCc1cc(F)cc(c1)Cl.Cl
• InChI: InChI=1S/C7H7ClFN.ClH/c8-6-1-5(4-10)2-7(9)3-6;/h1-3H,4,10H2;1H
• InChIKey: SXKXBIIFCYGVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-fluorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-chloro-5-fluorophenyl)methanamine hydrochloride
• Synonyms: 3-Chloro-5-fluorobenzylamine hydrochloride; 3-氯-5-氟苄胺盐酸盐

Database IDs

• MDL Number: MFCD11113045
• PubChem SID: 180683286
• PubChem CID: 49795983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1042495
• LogD (pH = 7.4): 0.05565564
• Log P: 1.8457608
• Molar Refractivity: 39.5526 cm^3
• Polarizability: 15.250193 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A