2-amino-4-bromo-5-methylphenol

• ChemBase ID: 288962
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Oc1cc(C)c(Br)cc1N
• Canonical SMILES: Brc1cc(N)c(cc1C)O
• InChI: InChI=1S/C7H8BrNO/c1-4-2-7(10)6(9)3-5(4)8/h2-3,10H,9H2,1H3
• InChIKey: OVFOSMHDFYXTCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromo-5-methylphenol
• IUPAC Traditional name: 2-amino-4-bromo-5-methylphenol
• Synonyms: 2-Amino-4-bromo-5-methylphenol

Database IDs

• CAS Number: 848358-81-6
• MDL Number: MFCD11110463
• PubChem SID: 180674493
• PubChem CID: 20251686

CALCULATED PROPERTIES

• Acid pKa: 9.98427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1051455
• LogD (pH = 7.4): 2.1215174
• Log P: 2.1229286
• Molar Refractivity: 45.4033 cm^3
• Polarizability: 16.693802 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%