4-hydroxybenzoic acid

• ChemBase ID: 137575
• Molecular Formular: C7H6O3
• Molecular Mass: 139.11339484
• Monoisotopic Mass: 139.03504889
• SMILES: c1cc(ccc1[13C](=O)O)O
• Canonical SMILES: Oc1ccc(cc1)[13C](=O)O
• InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/i7+1
• InChIKey: FJKROLUGYXJWQN-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybenzoic acid
• IUPAC Traditional name: P-hydroxybenzoic acid
• Synonyms: 4-Hydroxybenzoic acid-α-13C; 对羟基苯甲酸-α-13C

Database IDs

• CAS Number: 146672-02-8
• MDL Number: MFCD01075595
• PubChem SID: 162231837; 24872047
• PubChem CID: 16213281

CALCULATED PROPERTIES

• Acid pKa: 4.379964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17713934
• LogD (pH = 7.4): -1.5782366
• Log P: 1.3272634
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.296186 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-215 °C(lit.)
• Mass Shift: M+1

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 139.11 by atom % calculation
• Linear Formula: HOC6H413CO2H

DETAILS

Sigma Aldrich - 485241

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.