4-methoxybenzoic acid

• ChemBase ID: 138336
• Molecular Formular: C8H8O3
• Molecular Mass: 153.13997484
• Monoisotopic Mass: 153.05069895
• SMILES: COc1ccc(cc1)[13C](=O)O
• Canonical SMILES: COc1ccc(cc1)[13C](=O)O
• InChI: InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i8+1
• InChIKey: ZEYHEAKUIGZSGI-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzoic acid
• IUPAC Traditional name: P-anisic acid
• Synonyms: 4-Methoxy-[7-13C]-benzoic Acid; p-Anisic acid-carboxy-13C; 4-Methoxybenzoic acid-α-13C; 对茴香酸-羧基-13C; 4-甲氧基苯甲酸-α-13C

Database IDs

• CAS Number: 69838-89-7
• MDL Number: MFCD00084016
• PubChem SID: 162232592
• PubChem CID: 12219315

CALCULATED PROPERTIES

• Acid pKa: 4.3666883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3107569
• LogD (pH = 7.4): -1.4402987
• Log P: 1.4731574
• Molar Refractivity: 39.7774 cm^3
• Polarizability: 15.193499 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Crystalline Solid
• Melting Point: 183-184 °C(lit.)
• Flash Point: 185 °C; 365 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 153.12 by atom % calculation
• Linear Formula: CH3O-C6H4-13CO2H

DETAILS

Sigma Aldrich - 491578

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.