2,2-dibromoacetic acid

• ChemBase ID: 150525
• Molecular Formular: C2H2Br2O2
• Molecular Mass: 217.84408
• Monoisotopic Mass: 215.8421533
• SMILES: C(C(=O)O)(Br)Br
• Canonical SMILES: BrC(C(=O)O)Br
• InChI: InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
• InChIKey: SIEILFNCEFEENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromoacetic acid
• IUPAC Traditional name: acetic acid, dibromo-
• Synonyms: Dibromoacetic acid; 二溴乙酸

Database IDs

• CAS Number: 631-64-1
• EC Number: 211-165-5
• MDL Number: MFCD00004205
• Beilstein Number: 1700457
• PubChem SID: 24887237; 162244686; 24854553; 24867905; 24860983
• PubChem CID: 12433

CALCULATED PROPERTIES

• Acid pKa: 1.6010739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.71778
• LogD (pH = 7.4): -2.8888347
• Log P: 0.6994413
• Molar Refractivity: 28.2527 cm^3
• Polarizability: 11.407496 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-38 °C; 32-38 °C(lit.)
• Boiling Point: 128-130 °C/16 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 2.382 g/mL at 25 °C(lit.)

Safety Information

• RTECS: AG5980000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: 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: ≥97.0% (HPLC); ≥99.0% (GC); 97%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Impurities: ≤2% monobromoacetic acid
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: Br2CHCOOH

DETAILS

Sigma Aldrich - 242357

Other Notes
remainder mono-bromoacetic acid
Packaging
25 g in glass bottle

Sigma Aldrich - 77838

Other Notes
standard for determination of haloacetic acids in water by gas chromatography according to DIN 38407-25