(3-bromophenyl)methanamine hydrochloride

• ChemBase ID: 74320
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: Brc1cccc(c1)CN.Cl
• Canonical SMILES: NCc1cccc(c1)Br.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
• InChIKey: UGEQUCUBWNAUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-bromophenyl)methanamine hydrochloride
• Synonyms: 3-Bromobenzylamine hydrochloride; (3-Bromophenyl)methylamine hydrochloride; 3-Bromobenzylamine hydrochloride 98%; (3-Bromophenyl)methanamine hydrochloride; 3-溴苄胺盐酸; 3-溴苄胺 盐酸盐

Database IDs

• CAS Number: 39959-54-1
• MDL Number: MFCD00012856
• Beilstein Number: 3913185
• PubChem SID: 24859003; 162039239
• PubChem CID: 2724980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1110437
• LogD (pH = 7.4): -0.10544862
• Log P: 1.8677669
• Molar Refractivity: 42.1542 cm^3
• Polarizability: 16.429428 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220°C; 218-221 °C(lit.); 218-221°C
• Vapor Pressure: 2 mmHg ( 0 °C)

Safety Information

• Storage Warning: Hygroscopic; Irritant/Light Sensitive/Air Sensitive/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 95+%; 96%; 98%
• Linear Formula: BrC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 316288

Packaging
5, 25 g in glass bottle