4-fluoro(2H4)benzoic acid

• ChemBase ID: 149298
• Molecular Formular: C7H5FO2
• Molecular Mass: 141.10445804
• Monoisotopic Mass: 141.03071246
• SMILES: c1cc(ccc1[13C](=O)O)F
• Canonical SMILES: O[13C](=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i7+1
• InChIKey: BBYDXOIZLAWGSL-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro(^2H₄)benzoic acid
• IUPAC Traditional name: 4-fluoro(^2H₄)benzoic acid
• Synonyms: 4-Fluorobenzoic-carboxy-13C-2,3,5,6-d4-acid; 4-Fluorobenzoic acid-α-13C-2,3,5,6-d4

Database IDs

• CAS Number: 285977-82-4
• MDL Number: MFCD01075384
• PubChem SID: 162243466; 24872662
• PubChem CID: 16213519

CALCULATED PROPERTIES

• Acid pKa: 4.21855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47238514
• LogD (pH = 7.4): -1.2472186
• Log P: 1.7735306
• Molar Refractivity: 33.5306 cm^3
• Polarizability: 12.436487 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 145.04 by atom % calculation
• Linear Formula: FC6D413CO2H

DETAILS

Sigma Aldrich - 491551

Packaging
100 mg in glass bottle
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.