(2-amino-5-bromophenyl)methanol

• ChemBase ID: 44718
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: c1(c(ccc(c1)Br)N)CO
• Canonical SMILES: OCc1cc(Br)ccc1N
• InChI: InChI=1S/C7H8BrNO/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4,9H2
• InChIKey: GDCWZYRWKSOYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-5-bromophenyl)methanol
• IUPAC Traditional name: (2-amino-5-bromophenyl)methanol
• Synonyms: (2-Amino-5-bromophenyl)methanol

Database IDs

• CAS Number: 226713-43-5; 20712-12-3
• MDL Number: MFCD08234509
• PubChem SID: 162049481
• PubChem CID: 11030874

CALCULATED PROPERTIES

• Acid pKa: 14.893385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.14464
• LogD (pH = 7.4): 1.145709
• Log P: 1.1457227
• Molar Refractivity: 45.1971 cm^3
• Polarizability: 16.77018 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115 °C; 114-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%