4-bromo-2-chlorophenol

• ChemBase ID: 21812
• Molecular Formular: C6H4BrClO
• Molecular Mass: 207.45236
• Monoisotopic Mass: 205.91340443
• SMILES: c1(cc(ccc1O)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• InChIKey: VIBJPUXLAKVICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3964-56-5
• EC Number: 223-572-5
• MDL Number: MFCD00002166
• Beilstein Number: 2042867
• PubChem SID: 24850224; 160985119
• PubChem CID: 19859

CALCULATED PROPERTIES

• Acid pKa: 7.5395126
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0385582
• LogD (pH = 7.4): 2.8078232
• Log P: 3.0424778
• Molar Refractivity: 40.4665 cm^3
• Polarizability: 15.786985 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.); 47-49°C; 47-50°C
• Boiling Point: 232-235 °C(lit.); 232-235°C; 232-235°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 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 3077 9/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: BrC6H3(Cl)OH

DETAILS

MP Biomedicals - 05204497

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167789

Packaging
5, 25, 100 g in glass bottle