4-amino-3-chlorophenol

• ChemBase ID: 293555
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: Oc1ccc(N)c(Cl)c1
• Canonical SMILES: Oc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C6H6ClNO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
• InChIKey: PNLPXABQLXSICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chlorophenol
• IUPAC Traditional name: 4-amino-3-chlorophenol
• Synonyms: 4-Amino-3-chlorophenol

Database IDs

• CAS Number: 17609-80-2
• MDL Number: MFCD00801116
• PubChem SID: 180679086
• PubChem CID: 87184

CALCULATED PROPERTIES

• Acid pKa: 9.702805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4365666
• LogD (pH = 7.4): 1.4425328
• Log P: 1.4447992
• Molar Refractivity: 37.5441 cm^3
• Polarizability: 13.968289 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%