(4-bromo-2-methylphenyl)methanamine hydrochloride

• ChemBase ID: 87248
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: Brc1cc(c(cc1)CN)C.Cl
• Canonical SMILES: NCc1ccc(cc1C)Br.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c1-6-4-8(9)3-2-7(6)5-10;/h2-4H,5,10H2,1H3;1H
• InChIKey: UEKVTWPKBCLFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2-methylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-bromo-2-methylphenyl)methanamine hydrochloride
• Synonyms: 4-Bromo-2-methylbenzylamine hydrochloride; (4-bromo-2-methylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11045167
• PubChem SID: 162104465
• PubChem CID: 44119300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60427105
• LogD (pH = 7.4): 0.35393074
• Log P: 2.3811882
• Molar Refractivity: 47.1954 cm^3
• Polarizability: 18.179462 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 2.406

Safety Information

• Storage Warning: Toxic/Air Sensitive

Product Information

• Purity: 95%