(5-bromo-2-fluorophenyl)methanamine hydrochloride

• ChemBase ID: 94204
• Molecular Formular: C7H8BrClFN
• Molecular Mass: 240.5005232
• Monoisotopic Mass: 238.95126716
• SMILES: NCc1c(ccc(c1)Br)F.Cl
• Canonical SMILES: NCc1cc(Br)ccc1F.Cl
• InChI: InChI=1S/C7H7BrFN.ClH/c8-6-1-2-7(9)5(3-6)4-10;/h1-3H,4,10H2;1H
• InChIKey: KPOKOEWRTGFXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-fluorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (5-bromo-2-fluorophenyl)methanamine hydrochloride
• Synonyms: 5-Bromo-2-fluorobenzylamine hydrochloride; (5-Bromo-2-fluorophenyl)methylamine hydrochloride; 5-Bromo-2-fluorobenzylamine hydrochloride 97%; 5-Bromo-2-fluorobenzylamine hydrochloride; 5-溴-2-氟苄胺盐酸盐

Database IDs

• CAS Number: 202865-69-8; 99725-13-0
• MDL Number: MFCD00143426
• PubChem SID: 162080859; 24877912
• PubChem CID: 2724903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8743503
• LogD (pH = 7.4): 0.48790342
• Log P: 2.0104687
• Molar Refractivity: 42.3706 cm^3
• Polarizability: 16.24921 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-226 °C(lit.); 221-226°C; 221-226°C

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: BrC6H4(F)CH2NH2·HCl

DETAILS

Sigma Aldrich - 532762

Packaging
25 g in glass bottle