2-(aminomethyl)-4-chlorophenol hydrobromide

• ChemBase ID: 266879
• Molecular Formular: C7H9BrClNO
• Molecular Mass: 238.50946
• Monoisotopic Mass: 236.95560359
• SMILES: c1(c(ccc(c1)Cl)O)CN.Br
• Canonical SMILES: NCc1cc(Cl)ccc1O.Br
• InChI: InChI=1S/C7H8ClNO.BrH/c8-6-1-2-7(10)5(3-6)4-9;/h1-3,10H,4,9H2;1H
• InChIKey: QOCBKHVQFAONHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-4-chlorophenol hydrobromide
• IUPAC Traditional name: 2-(aminomethyl)-4-chlorophenol hydrobromide
• Synonyms: 2-(aminomethyl)-4-chlorophenol hydrobromide

Database IDs

• MDL Number: MFCD16040083
• PubChem SID: 164322789
• PubChem CID: 47002858

CALCULATED PROPERTIES

• Acid pKa: 7.7680454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3995876
• LogD (pH = 7.4): -0.02182091
• Log P: 0.44771892
• Molar Refractivity: 41.3171 cm^3
• Polarizability: 16.159048 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%