2-bromobutanoic acid

• ChemBase ID: 104149
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: CCC(Br)C(=O)O
• Canonical SMILES: CCC(C(=O)O)Br
• InChI: InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
• InChIKey: YAQLSKVCTLCIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobutanoic acid
• IUPAC Systematic name: 2-Bromobutanoic acid
• IUPAC Traditional name: α-bromobutyric acid
• Synonyms: 2-Bromobutyric acid; 2-bromo-butanoicaci;alpha-Bromobytyric acid;Butanoic acid; 2-bromo-;Butyric acid; alpha-bromo-;dl-2-Bromobutyric acid;dl-2-Bromobutyricacid;α-Bromobutyricacid; 2-BROMOBUTYRIC ACID; 2-bromobutanoic acid; 2-溴丁酸

Database IDs

• CAS Number: 80-58-0
• EC Number: 201-294-5
• MDL Number: MFCD00004216
• Beilstein Number: 1720950
• Merck Index: 141413
• PubChem SID: 24848834; 162091632; 24850121
• PubChem CID: 6655
• Chemspider ID: 6403
• Wikipedia Title: 2-Bromobutyric_acid

CALCULATED PROPERTIES

• Acid pKa: 3.0921578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78711635
• LogD (pH = 7.4): -1.8717941
• Log P: 1.59078
• Molar Refractivity: 29.3983 cm^3
• Polarizability: 11.6533575 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 66 g/L (20 °C) in water
• Apperance: clear, yellow liquid
• Melting Point: -4 °C(lit.); -4°C; -4°C
• Boiling Point: 99 - 103°C (10 mmHg); 99-103 °C/10 mmHg(lit.); 99-103°C/10mm
• Flash Point: > 112 deg C (> 233.60 deg F); >110°C(230°F)
• Density: 1.56 g/ml; 1.567; 1.567 g/mL at 25 °C; 1.567 g/mL at 25 °C(lit.)
• Refractive Index: 1.4720; n20/D 1.474; n20/D 1.474(lit.)
• Vapor Pressure: 0.0533 Torr
• pKa: 2.95±0.10. Most Acidic Temp: 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45; R
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• Main Hazard: Causes severe skin burns and eye damage. Causes serious eye damage. Harmful if swallowed.
• GHS Hazard statements: H302-H314; H314-H318-H302
• 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: ≥98.0% (T); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: C2H5CH(Br)CO2H

DETAILS

MP Biomedicals - 02154872

1 ml = approx. 1.56 g.

Sigma Aldrich - 147877

Packaging
100 mL in glass bottle