5-bromo(2,2,5,5-2H4)pentanoic acid

• ChemBase ID: 134682
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: C(CCCBr)C(=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-bromo(2,2,5,5-^2H₄)pentanoic acid
• IUPAC Traditional name: 5-bromo(2,2,5,5-^2H₄)pentanoic acid
• Synonyms: 5-Bromopentanoic acid-2,2,5,5-d4; 5-溴戊酸-2,2,5,5-d4

Database IDs

• CAS Number: 284487-63-4
• MDL Number: MFCD01075429
• PubChem SID: 162228958
• PubChem CID: 71308862

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: 13.409589 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 184.97 by atom % calculation
• Linear Formula: BrCD2(CH2)2CD2CO2H

DETAILS

Sigma Aldrich - 588377

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.