2-amino-3-chlorophenol

• ChemBase ID: 70710
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(c(c(ccc1)Cl)N)O
• Canonical SMILES: Nc1c(O)cccc1Cl
• InChI: InChI=1S/C6H6ClNO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H,8H2
• InChIKey: JSHJJLQJRLNBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chlorophenol
• IUPAC Traditional name: 2-amino-3-chlorophenol
• Synonyms: 2-Amino-3-chlorophenol

Database IDs

• CAS Number: 56962-00-6
• MDL Number: MFCD11848418
• PubChem SID: 162036423
• PubChem CID: 19828962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4435332
• LogD (pH = 7.4): 1.4423558
• Log P: 1.4447992
• Molar Refractivity: 37.5441 cm^3
• Polarizability: 13.969632 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.650498

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%