(4-chloro-2-fluorophenyl)methanaminium chloride

• ChemBase ID: 302347
• Molecular Formular: C7H8Cl2FN
• Molecular Mass: 196.0495232
• Monoisotopic Mass: 195.00178284
• SMILES: c1cc(c(cc1Cl)F)C[NH3+].[Cl-]
• Canonical SMILES: [NH3+]Cc1ccc(cc1F)Cl.[Cl-]
• InChI: InChI=1S/C7H7ClFN.ClH/c8-6-2-1-5(4-10)7(9)3-6;/h1-3H,4,10H2;1H
• InChIKey: DFRJZBWKVAXYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-fluorophenyl)methanaminium chloride
• IUPAC Traditional name: (4-chloro-2-fluorophenyl)methanaminium chloride
• Synonyms: 4-Chloro-2-fluorobenzylamine hydrochloride; 4-氯-2-氟苄胺 盐酸盐

Database IDs

• CAS Number: 202982-63-6
• MDL Number: MFCD00143286

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.0492563
• LogD (pH = 7.4): 0.28901216
• Log P: 1.8457608
• Molar Refractivity: 50.8454 cm^3
• Polarizability: 15.194454 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-245°C

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

Product Information

• Purity: 97%