tribromoacetic acid

• ChemBase ID: 151269
• Molecular Formular: C2HBr3O2
• Molecular Mass: 296.74014
• Monoisotopic Mass: 293.75266527
• SMILES: C(=O)(C(Br)(Br)Br)O
• Canonical SMILES: OC(=O)C(Br)(Br)Br
• InChI: InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)
• InChIKey: QIONYIKHPASLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tribromoacetic acid
• IUPAC Traditional name: acetic acid, tribromo-
• Synonyms: Tribromoacetic acid; 三溴乙酸

Database IDs

• CAS Number: 75-96-7
• EC Number: 200-919-9
• MDL Number: MFCD00004167
• Beilstein Number: 1755150
• Merck Index: 149609
• PubChem SID: 24867683; 24900230; 162245425; 24889401
• PubChem CID: 6415

CALCULATED PROPERTIES

• Acid pKa: 0.7050879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5263617
• LogD (pH = 7.4): -1.5490099
• Log P: 1.9801612
• Molar Refractivity: 36.5838 cm^3
• Polarizability: 14.675968 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C; 128-132 °C(lit.); 130-133°C
• Boiling Point: 244-246°C; 245 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 35
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98.0% (T); 97%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 100 mg
• Linear Formula: CBr3CO2H

DETAILS

Sigma Aldrich - T48208

Packaging
5, 25 g in glass bottle