5-bromo-2-chlorophenol

• ChemBase ID: 73317
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: Oc1c(ccc(c1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C6H4BrClO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
• InChIKey: UEVFFMZHGNYDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chlorophenol
• IUPAC Traditional name: 5-bromo-2-chlorophenol
• Synonyms: 5-Bromo-2-chlorophenol; 5-Bromo-2-chlorophenol; 5-溴-2-氯苯酚

Database IDs

• CAS Number: 183802-98-4
• MDL Number: MFCD00672940
• PubChem SID: 162038237
• PubChem CID: 820392

CALCULATED PROPERTIES

• Acid pKa: 7.31313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.035899
• LogD (pH = 7.4): 2.6996753
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.785458 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C; 55-58°C; 56-58°C
• Boiling Point: 234°C
• Hydrophobicity(logP): 3.045

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• 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: 95%; 97%; 98%; 98+%