4-methylbenzoic acid

• ChemBase ID: 135058
• Molecular Formular: C8H8O2
• Molecular Mass: 137.14057484
• Monoisotopic Mass: 137.05578433
• SMILES: Cc1ccc(cc1)[13C](=O)O
• Canonical SMILES: O[13C](=O)c1ccc(cc1)C
• InChI: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/i8+1
• InChIKey: LPNBBFKOUUSUDB-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzoic acid
• IUPAC Traditional name: p-toluic acid
• Synonyms: 4-Methylbenzoic acid-α-13C; p-Toluic acid-α-13C; 4-甲基苯甲酸-α-13C; 对甲基苯甲酸-α-13C

Database IDs

• MDL Number: MFCD00084020
• PubChem SID: 162229333
• PubChem CID: 16742100

CALCULATED PROPERTIES

• Acid pKa: 4.264417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8863294
• LogD (pH = 7.4): -0.84435976
• Log P: 2.1442502
• Molar Refractivity: 38.3554 cm^3
• Polarizability: 14.41631 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180 °C
• Boiling Point: 274-275 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 137.12 by atom % calculation
• Linear Formula: CH3C6H413CO2H

DETAILS

Sigma Aldrich - 603864

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.