3-amino-4-bromophenol

• ChemBase ID: 60195
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1cc(cc(c1Br)N)O
• Canonical SMILES: Oc1ccc(c(c1)N)Br
• InChI: InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
• InChIKey: JJNOHJJIVAVDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-bromophenol
• IUPAC Traditional name: 3-amino-4-bromophenol
• Synonyms: 3-Amino-4-bromo phenol; 3-Amino-4-bromophenol

Database IDs

• CAS Number: 100367-37-1
• MDL Number: MFCD09260886
• PubChem SID: 162025936
• PubChem CID: 24721534

CALCULATED PROPERTIES

• Acid pKa: 9.376273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6086789
• LogD (pH = 7.4): 1.6049601
• Log P: 1.6095072
• Molar Refractivity: 40.3621 cm^3
• Polarizability: 14.963038 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%