2-chloro-5-methoxyphenol

• ChemBase ID: 87642
• Molecular Formular: C7H7ClO2
• Molecular Mass: 158.58228
• Monoisotopic Mass: 158.01345714
• SMILES: Oc1c(ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C7H7ClO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
• InChIKey: KULSVCANYQIOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxyphenol
• IUPAC Traditional name: 2-chloro-5-methoxyphenol
• Synonyms: 2-Chloro-5-methoxyphenol 98%; 2-Chloro-5-methoxyphenol

Database IDs

• CAS Number: 18113-04-7
• MDL Number: MFCD00086345
• PubChem SID: 162074682
• PubChem CID: 140336

CALCULATED PROPERTIES

• Acid pKa: 7.8902416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1143022
• LogD (pH = 7.4): 1.9953797
• Log P: 2.1160538
• Molar Refractivity: 39.3069 cm^3
• Polarizability: 15.362518 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-105°C/15mm

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%