3-amino-2-chloro-6-methylphenol

• ChemBase ID: 88978
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: Oc1c(c(ccc1C)N)Cl
• Canonical SMILES: Cc1ccc(c(c1O)Cl)N
• InChI: InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3
• InChIKey: XYRDGCCCBJITBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-chloro-6-methylphenol
• IUPAC Traditional name: 3-amino-2-chloro-6-methylphenol
• Synonyms: 2-Methyl-5-amino-6-chlorophenol; 4-Amino-3-chloro-2-hydroxytoluene; 3-Amino-2-chloro-6-methylphenol

Database IDs

• CAS Number: 84540-50-1
• MDL Number: MFCD03094650
• PubChem SID: 162075864
• PubChem CID: 157641

CALCULATED PROPERTIES

• Acid pKa: 8.566571
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9564756
• LogD (pH = 7.4): 1.9297552
• Log P: 1.9582206
• Molar Refractivity: 42.5853 cm^3
• Polarizability: 15.742133 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%