4-[(1-13C)ethyl]benzoic acid

• ChemBase ID: 134831
• Molecular Formular: C9H10O2
• Molecular Mass: 151.16715484
• Monoisotopic Mass: 151.0714344
• SMILES: C[13CH2]c1ccc(cc1)C(=O)O
• Canonical SMILES: C[13CH2]c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)/i2+1
• InChIKey: ZQVKTHRQIXSMGY-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-^1^3C)ethyl]benzoic acid
• IUPAC Traditional name: 4-[(1-^1^3C)ethyl]benzoic acid
• Synonyms: 4-(Ethyl-2-13C)benzoic acid; 4-(Ethyl-1-13C)benzoic acid; 4-(乙基-2-13C)苯甲酸; 4-(乙基-1-13C)苯甲酸

Database IDs

• CAS Number: 286367-70-2
• MDL Number: MFCD00083962
• PubChem SID: 24872371; 162229107
• PubChem CID: 16213385

CALCULATED PROPERTIES

• Acid pKa: 4.2494245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3167928
• LogD (pH = 7.4): -0.41040748
• Log P: 2.5888188
• Molar Refractivity: 42.9564 cm^3
• Polarizability: 16.254683 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-113 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 151.16 by atom % calculation
• Linear Formula: 13CH3CH2C6H4CO2H; CH313CH2C6H4CO2H

DETAILS

Sigma Aldrich - 592234

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.

Sigma Aldrich - 491489

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.