2-amino-6-chlorophenol

• ChemBase ID: 17948
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: c1(c(cccc1Cl)N)O
• Canonical SMILES: Oc1c(N)cccc1Cl
• InChI: InChI=1S/C6H6ClNO/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,8H2
• InChIKey: QUIIUKFPLUUSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chlorophenol
• IUPAC Traditional name: 2-amino-6-chlorophenol
• Synonyms: 2-Amino-6-chlorophenol

Database IDs

• CAS Number: 38191-33-2
• MDL Number: MFCD07801210
• PubChem SID: 160981255
• PubChem CID: 6486025

CALCULATED PROPERTIES

• Acid pKa: 8.827715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.438382
• LogD (pH = 7.4): 1.4286953
• Log P: 1.4447992
• Molar Refractivity: 37.5441 cm^3
• Polarizability: 13.983357 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.382

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%