2-bromo-2-chloroacetic acid

• ChemBase ID: 151187
• Molecular Formular: C2H2BrClO2
• Molecular Mass: 173.39308
• Monoisotopic Mass: 171.89266898
• SMILES: C(C(=O)O)(Cl)Br
• Canonical SMILES: OC(=O)C(Br)Cl
• InChI: InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: GEHJBWKLJVFKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-chloroacetic acid
• IUPAC Traditional name: bromochloroacetic acid
• Synonyms: Bromochloroacetic acid; 溴氯代乙酸

Database IDs

• CAS Number: 5589-96-8
• EC Number: 000-000-0
• MDL Number: MFCD00143872
• Beilstein Number: 1720556
• PubChem SID: 24864295; 24844962; 162245344
• PubChem CID: 542762

CALCULATED PROPERTIES

• Acid pKa: 1.9731022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4705062
• LogD (pH = 7.4): -2.798328
• Log P: 0.7863405
• Molar Refractivity: 25.4361 cm^3
• Polarizability: 10.1686945 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27.5 °C(lit.); 27°C
• Boiling Point: 210-212 °C/767 mmHg(lit.); 210-212°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.985; 1.985 g/mL at 25 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.51(lit.)

Safety Information

• RTECS: AF5957282
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 35
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥95.0% (AT); 97%
• Grade: purum
• Linear Formula: BrClCHCOOH

DETAILS

Sigma Aldrich - 389633

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 00042

Physical form
white solid or clear liquid