(2-chloro-4,5-dimethylphenyl)methanol

• ChemBase ID: 243468
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: c1(c(cc(c(c1)C)C)Cl)CO
• Canonical SMILES: OCc1cc(C)c(cc1Cl)C
• InChI: InChI=1S/C9H11ClO/c1-6-3-8(5-11)9(10)4-7(6)2/h3-4,11H,5H2,1-2H3
• InChIKey: MCTLSMDJCOIKDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4,5-dimethylphenyl)methanol
• IUPAC Traditional name: (2-chloro-4,5-dimethylphenyl)methanol
• Synonyms: (2-chloro-4,5-dimethylphenyl)methanol

Database IDs

• MDL Number: MFCD22578676
• PubChem SID: 164299378
• PubChem CID: 71695357

CALCULATED PROPERTIES

• Acid pKa: 14.818232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8367834
• LogD (pH = 7.4): 2.8367834
• Log P: 2.8367834
• Molar Refractivity: 47.7611 cm^3
• Polarizability: 18.175388 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.765

Product Information

• Purity: 95%