5-bromopentanoic acid

• ChemBase ID: 93012
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: BrCCCCC(=O)O
• Canonical SMILES: BrCCCCC(=O)O
• InChI: InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
• InChIKey: WNXNUPJZWYOKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopentanoic acid
• IUPAC Traditional name: 5-bromopentanoic acid
• Synonyms: 5-Bromovaleric acid; 5-Bromovaleric acid; 5-Bromopentanoic acid; 5-Bromopentanoic acid; 5-BROMOVALERIC ACID; 5-溴戊酸

Database IDs

• CAS Number: 2067-33-6
• EC Number: 218-185-3
• MDL Number: MFCD00004414
• Beilstein Number: 1745664
• PubChem SID: 162079710; 24849734
• PubChem CID: 16368

CALCULATED PROPERTIES

• Acid pKa: 3.737712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29263476
• LogD (pH = 7.4): -1.8201485
• Log P: 1.469736
• Molar Refractivity: 34.4358 cm^3
• Polarizability: 13.41587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41°C; 37-42 °C; 38-40 °C(lit.); 38-41°C
• Boiling Point: 142-145°C/13mm; 142-145°C/13mm
• Flash Point: >100°C(212°F); >110°C; 110 °C; 230 °F

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Corrosive/Light Sensitive
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 95+%; 97%
• Grade: purum
• Linear Formula: Br(CH2)4COOH

DETAILS

Sigma Aldrich - 158410

Packaging
10, 50, 250 g in glass bottle

REFERENCES

• Useful fragment for the introduction of C-5 side chains of prostaglandins, etc.