4-bromo-3-chlorophenol

• ChemBase ID: 87314
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: Oc1ccc(c(c1)Cl)Br
• Canonical SMILES: Oc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C6H4BrClO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChIKey: FQEYHIPPYOSPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chlorophenol
• IUPAC Traditional name: 4-bromo-3-chlorophenol
• Synonyms: 2-Chloro-4-hydroxybromobenzene; 4-Bromo-3-chlorophenol; 4-Bromo-3-chlorophenol; 4-溴-3-氯苯酚

Database IDs

• CAS Number: 13631-21-5
• MDL Number: MFCD00070744
• Beilstein Number: 3236445
• PubChem SID: 162074422
• PubChem CID: 7018182

CALCULATED PROPERTIES

• Acid pKa: 8.373161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0419002
• LogD (pH = 7.4): 2.9988673
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.785555 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 64-68°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%