(5-chloro-2-methylphenyl)methanol

• ChemBase ID: 797811
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: C(O)c1c(ccc(c1)Cl)C
• Canonical SMILES: OCc1cc(Cl)ccc1C
• InChI: InChI=1S/C8H9ClO/c1-6-2-3-8(9)4-7(6)5-10/h2-4,10H,5H2,1H3
• InChIKey: CLISNAPODOSINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methylphenyl)methanol
• IUPAC Traditional name: (5-chloro-2-methylphenyl)methanol
• Synonyms: (5-Chloro-2-methyl-phenyl)-methanol

Database IDs

• CAS Number: 58966-29-3

CALCULATED PROPERTIES

• Acid pKa: 14.913255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.323362
• LogD (pH = 7.4): 2.323362
• Log P: 2.323362
• Molar Refractivity: 42.7199 cm^3
• Polarizability: 16.407911 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%