2-chloro-3,5-dimethylphenol

• ChemBase ID: 180025
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1(c(c(cc(c1)C)C)Cl)O
• Canonical SMILES: Cc1cc(C)c(c(c1)O)Cl
• InChI: InChI=1S/C8H9ClO/c1-5-3-6(2)8(9)7(10)4-5/h3-4,10H,1-2H3
• InChIKey: ZXPLGLMEXWSLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5-dimethylphenol
• IUPAC Traditional name: 2-chloro-3,5-dimethylphenol
• Synonyms: 2-Chloro-3,5-dimethylphenol

Database IDs

• CAS Number: 5538-41-0
• PubChem SID: 164235935
• PubChem CID: 79667

CALCULATED PROPERTIES

• Acid pKa: 8.199111
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2997062
• LogD (pH = 7.4): 3.237009
• Log P: 3.3005679
• Molar Refractivity: 42.9261 cm^3
• Polarizability: 16.341915 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true