3-bromo-2,2-dimethylpropanoic acid

• ChemBase ID: 156152
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: CC(C)(CBr)C(=O)O
• Canonical SMILES: BrCC(C(=O)O)(C)C
• InChI: InChI=1S/C5H9BrO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
• InChIKey: FYHBVTYDATZUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-bromo-2,2-dimethylpropanoic acid
• Synonyms: β-Bromopivalic acid; 3-Bromo-2,2-dimethylpropionic acid; β-溴特戊酸; 3-溴-2,2-二甲基丙酸

Database IDs

• CAS Number: 2843-17-6
• MDL Number: MFCD00055490
• Beilstein Number: 1701267
• PubChem SID: 24846361; 162250290
• PubChem CID: 271932

CALCULATED PROPERTIES

• Acid pKa: 3.54716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1107854
• LogD (pH = 7.4): -1.5252512
• Log P: 1.8355067
• Molar Refractivity: 34.1553 cm^3
• Polarizability: 13.416364 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• 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 2923 8/PG 3

Product Information

• Purity: ≥97.0% (AT)
• Linear Formula: BrCH2C(CH3)2COOH