(3-bromo-2-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 236013
• Molecular Formular: C8H11BrClNO
• Molecular Mass: 252.53604
• Monoisotopic Mass: 250.97125366
• SMILES: c1(c(CN)cccc1Br)OC.Cl
• Canonical SMILES: COc1c(CN)cccc1Br.Cl
• InChI: InChI=1S/C8H10BrNO.ClH/c1-11-8-6(5-10)3-2-4-7(8)9;/h2-4H,5,10H2,1H3;1H
• InChIKey: SKMDIBQGWFWHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-bromo-2-methoxyphenyl)methanamine hydrochloride
• Synonyms: (3-bromo-2-methoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11045218
• PubChem SID: 164291923
• PubChem CID: 71755622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1595106
• LogD (pH = 7.4): 0.2350352
• Log P: 1.7100956
• Molar Refractivity: 48.6174 cm^3
• Polarizability: 18.994415 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%