2-bromo-2-methylpropanoic acid

• ChemBase ID: 69970
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: C(=O)(C(C)(C)Br)O
• Canonical SMILES: OC(=O)C(Br)(C)C
• InChI: InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
• InChIKey: XXSPGBOGLXKMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-methylpropanoic acid
• IUPAC Traditional name: 2-bromo-2-methylpropanoic acid
• Synonyms: α-Bromoisobutyric acid; 2-Bromo-2-methylpropionic acid; 2-Bromo-2-methylpropionic acid; α-Bromoisobutyric acid; 2-Bromoisobutyric acid; 2-bromo-2-methylpropanoic acid; 2-Bromo-2-methylpropionic acid; α-溴异丁酸; 2-溴-2-甲基丙酸; 2-溴-2-甲基丙酸; α-溴异丁酸; 2-溴异丁酸

Database IDs

• CAS Number: 2052-01-9
• EC Number: 218-139-2
• MDL Number: MFCD00004168
• Beilstein Number: 1745543
• Merck Index: 141421
• PubChem SID: 24858541; 162035695
• PubChem CID: 74924

CALCULATED PROPERTIES

• Acid pKa: 3.032298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9320284
• LogD (pH = 7.4): -1.9696069
• Log P: 1.5010235
• Molar Refractivity: 29.5876 cm^3
• Polarizability: 11.654682 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C; 44-47 °C(lit.)
• Boiling Point: 198-200 °C(lit.); 198-200°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.117

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-43
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H317
• 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% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: (CH3)2CBrCOOH

DETAILS

Sigma Aldrich - 306851

Packaging
25, 100 g in glass bottle