(4-chloro-3-methoxyphenyl)methanol

• ChemBase ID: 293326
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: OCc1ccc(Cl)c(OC)c1
• Canonical SMILES: COc1cc(CO)ccc1Cl
• InChI: InChI=1S/C8H9ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4,10H,5H2,1H3
• InChIKey: QLZSSNHHXWSELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-methoxyphenyl)methanol
• IUPAC Traditional name: (4-chloro-3-methoxyphenyl)methanol
• Synonyms: (4-Chloro-3-methoxyphenyl)methanol

Database IDs

• CAS Number: 13726-17-5
• MDL Number: MFCD15527076
• PubChem SID: 180678857
• PubChem CID: 10910038

CALCULATED PROPERTIES

• Acid pKa: 14.899068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6522695
• LogD (pH = 7.4): 1.6522695
• Log P: 1.6522695
• Molar Refractivity: 44.1419 cm^3
• Polarizability: 17.207418 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%