5-chloro-2-methoxyphenol

• ChemBase ID: 90463
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: Oc1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1O)Cl
• InChI: InChI=1S/C7H7ClO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
• InChIKey: HIWHLFQMDDWLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxyphenol
• IUPAC Traditional name: 5-chloro-2-methoxyphenol
• Synonyms: 4-Chloro-2-hydroxyanisole; 4-Chloro-2-hydroxyphenyl methyl ether; 5-Chloro-2-methoxyphenol

Database IDs

• CAS Number: 3743-23-5
• MDL Number: MFCD11100133
• PubChem SID: 162077269
• PubChem CID: 588774

CALCULATED PROPERTIES

• Acid pKa: 9.208201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1159694
• LogD (pH = 7.4): 2.109399
• Log P: 2.1160538
• Molar Refractivity: 39.3069 cm^3
• Polarizability: 15.347578 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant