6-bromo-2-chloro-3-methoxyphenol

• ChemBase ID: 291304
• Molecular Formular: C7H6BrClO2
• Molecular Mass: 237.47834
• Monoisotopic Mass: 235.92396911
• SMILES: Oc1c(Br)ccc(OC)c1Cl
• Canonical SMILES: COc1ccc(c(c1Cl)O)Br
• InChI: InChI=1S/C7H6BrClO2/c1-11-5-3-2-4(8)7(10)6(5)9/h2-3,10H,1H3
• InChIKey: VVRDRUJEABUFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-3-methoxyphenol
• IUPAC Traditional name: 6-bromo-2-chloro-3-methoxyphenol
• Synonyms: 6-Bromo-2-chloro-3-methoxyphenol

Database IDs

• CAS Number: 1228957-06-9
• MDL Number: MFCD16618957
• PubChem SID: 180676835
• PubChem CID: 53217011

CALCULATED PROPERTIES

• Acid pKa: 6.7240014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8598323
• LogD (pH = 7.4): 2.1420946
• Log P: 2.8848066
• Molar Refractivity: 46.9297 cm^3
• Polarizability: 18.376312 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%