5-amino-2-chlorophenol

• ChemBase ID: 75787
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: Clc1ccc(cc1O)N
• Canonical SMILES: Nc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C6H6ClNO/c7-5-2-1-4(8)3-6(5)9/h1-3,9H,8H2
• InChIKey: JSCNCRWPXOTDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chlorophenol
• IUPAC Traditional name: 5-amino-2-chlorophenol
• Synonyms: 4-Chloro-3-hydroxyaniline; 5-Amino-2-chlorophenol

Database IDs

• CAS Number: 6358-06-1
• MDL Number: MFCD01707858
• PubChem SID: 162040705
• PubChem CID: 80676

CALCULATED PROPERTIES

• Acid pKa: 8.175719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4419446
• LogD (pH = 7.4): 1.377952
• Log P: 1.4447992
• Molar Refractivity: 37.5441 cm^3
• Polarizability: 13.970271 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160°C

Safety Information

• Storage Warning: Harmful/Irritant