(3-bromo-4-fluorophenyl)methanamine hydrochloride

• ChemBase ID: 99605
• Molecular Formular: C7H8BrClFN
• Molecular Mass: 240.5005232
• Monoisotopic Mass: 238.95126716
• SMILES: NCc1cc(c(cc1)F)Br.Cl
• Canonical SMILES: NCc1ccc(c(c1)Br)F.Cl
• InChI: InChI=1S/C7H7BrFN.ClH/c8-6-3-5(4-10)1-2-7(6)9;/h1-3H,4,10H2;1H
• InChIKey: RSFNYNQGERWCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-4-fluorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-bromo-4-fluorophenyl)methanamine hydrochloride
• Synonyms: 3-Bromo-4-fluorobenzylamine hydrochloride; 1-(3-Bromo-4-fluorophenyl)methylamine hydrochloride; 3-Bromo-4-fluorobenzylamine hydrochloride; 3-溴-4-氟苯甲胺 盐酸盐

Database IDs

• CAS Number: 77771-03-0; 202865-68-7
• MDL Number: MFCD00143094
• PubChem SID: 162085868
• PubChem CID: 2724901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.959718
• LogD (pH = 7.4): 0.09946297
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.256004 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-218°C; 214-218°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• 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: 98%