4-bromobutanoic acid

• ChemBase ID: 88860
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: BrCCCC(=O)O
• Canonical SMILES: BrCCCC(=O)O
• InChI: InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
• InChIKey: GRHQDJDRGZFIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobutanoic acid
• IUPAC Traditional name: 4-bromobutanoic acid
• Synonyms: 4-Bromobutyric acid; 4-Bromobutyric acid; 4-溴丁酸

Database IDs

• CAS Number: 2623-87-2
• EC Number: 220-083-9
• MDL Number: MFCD00002817
• Beilstein Number: 1743056
• PubChem SID: 162075758; 24855626
• PubChem CID: 75809

CALCULATED PROPERTIES

• Acid pKa: 3.5250719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9423908
• LogD (pH = 7.4): -2.342578
• Log P: 1.0251673
• Molar Refractivity: 29.8348 cm^3
• Polarizability: 11.647097 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-31 °C(lit.); 31-33°C; 31-33°C
• Boiling Point: 128-131 °C/11 mmHg(lit.); 129-131°C/11mm; 129-131°C/11mm
• Flash Point: 110 °C; 115°C; 115°C(239°F); 230 °F

Safety Information

• Storage Warning: Corrosive/Light Sensitive; Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• 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: 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 3

Product Information

• Purity: ≥97.0% (T); 97%; 98%
• Grade: technical
• Linear Formula: Br(CH2)3COOH

DETAILS

Sigma Aldrich - 258083

Packaging
10, 50 g in glass bottle