2-bromo-4-chlorophenol

• ChemBase ID: 21706
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: c1(cc(ccc1O)Cl)Br
• Canonical SMILES: Clc1ccc(c(c1)Br)O
• InChI: InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H
• InChIKey: ZIYRDJLAJYTELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 695-96-5
• EC Number: 211-785-6
• MDL Number: MFCD00002319
• Beilstein Number: 2042871
• PubChem SID: 160985013; 24891899
• PubChem CID: 69670

CALCULATED PROPERTIES

• Acid pKa: 7.5998936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0390646
• LogD (pH = 7.4): 2.8318882
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.770581 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33 °C(lit.); 31-35°C
• Boiling Point: 121-123 °C/10 mmHg(lit.); 230-232°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2020
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-36/37/38; 36/37/38; R:36/37/38
• Safety Statements: 26-28-36/39; 26-36/37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3

Product Information

• Purity: 98%; 98+%
• Linear Formula: BrC6H3(Cl)OH

DETAILS

MP Biomedicals - 05201371

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B62005

Packaging
25 g in glass bottle