5-amino-4-chloro-2-methylphenol

• ChemBase ID: 288270
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: Oc1cc(N)c(Cl)cc1C
• Canonical SMILES: Oc1cc(N)c(cc1C)Cl
• InChI: InChI=1S/C7H8ClNO/c1-4-2-5(8)6(9)3-7(4)10/h2-3,10H,9H2,1H3
• InChIKey: WDQMXRWYXILWPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 110102-86-8
• MDL Number: MFCD09744010
• PubChem SID: 180673801
• PubChem CID: 10176241

CALCULATED PROPERTIES

• Acid pKa: 9.507075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9573468
• LogD (pH = 7.4): 1.9548479
• Log P: 1.9582206
• Molar Refractivity: 42.5853 cm^3
• Polarizability: 15.717459 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%