3-bromobutanoic acid

• ChemBase ID: 152526
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: CC(CC(=O)O)Br
• Canonical SMILES: CC(CC(=O)O)Br
• InChI: InChI=1S/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)
• InChIKey: HAIUIAZIUDPZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobutanoic acid
• IUPAC Traditional name: 3-bromobutanoic acid
• Synonyms: 3-Bromobutyric acid; 3-溴丁酸

Database IDs

• CAS Number: 2623-86-1
• EC Number: 220-082-3
• MDL Number: MFCD00053318
• Beilstein Number: 1720574
• PubChem SID: 162246671; 24850122
• PubChem CID: 102860

CALCULATED PROPERTIES

• Acid pKa: 3.436345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8996987
• LogD (pH = 7.4): -2.2403572
• Log P: 1.1530812
• Molar Refractivity: 29.4986 cm^3
• Polarizability: 11.648772 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F); 114 °C; 237.2 °F
• Density: 1.57; 1.57 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.476

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-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 3265 8/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%
• Linear Formula: CH3CHBrCH2COOH

DETAILS

Sigma Aldrich - 16511

Packaging
5 mL in glass bottle