2-chloro-3-methoxyphenol

• ChemBase ID: 66555
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: c1(c(c(ccc1)OC)Cl)O
• Canonical SMILES: COc1cccc(c1Cl)O
• InChI: InChI=1S/C7H7ClO2/c1-10-6-4-2-3-5(9)7(6)8/h2-4,9H,1H3
• InChIKey: QGLVWTFUWVTDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxyphenol
• IUPAC Traditional name: 2-chloro-3-methoxyphenol
• Synonyms: 2-Chloro-3-methoxyphenol

Database IDs

• CAS Number: 72232-49-6
• MDL Number: MFCD08275690
• PubChem SID: 162032292
• PubChem CID: 15581471

CALCULATED PROPERTIES

• Acid pKa: 8.047752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.114834
• LogD (pH = 7.4): 2.028599
• Log P: 2.1160538
• Molar Refractivity: 39.3069 cm^3
• Polarizability: 15.387046 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%