2-amino-3-bromophenol

• ChemBase ID: 53002
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(c(c(ccc1)Br)N)O
• Canonical SMILES: Nc1c(O)cccc1Br
• InChI: InChI=1S/C6H6BrNO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,8H2
• InChIKey: JBNSVEGZVHJLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromophenol
• IUPAC Traditional name: 2-amino-3-bromophenol
• Synonyms: 2-Amino-3-bromophenol; 2-Bromo-6-hydroxyaniline; 2-Amino-3-bromophenol 98+%

Database IDs

• CAS Number: 116435-77-9
• MDL Number: MFCD08445676
• PubChem SID: 162057765
• PubChem CID: 21702252

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6073725
• Log P: 1.6095072
• Molar Refractivity: 40.3621 cm^3
• Polarizability: 14.964157 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.716087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.606771

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%