4-hydroxy(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 134672
• Molecular Formular: C7H6O3
• Molecular Mass: 144.07666903
• Monoisotopic Mass: 144.05182308
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1C(=O)O)O
• Canonical SMILES: O[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(=O)O
• InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: FJKROLUGYXJWQN-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 4-hydroxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 4-Hydroxybenzoic acid-(ring-13C6); 对羟基苯甲酸-环-13C6

Database IDs

• CAS Number: 287399-29-5
• MDL Number: MFCD01075598
• PubChem SID: 162228948
• PubChem CID: 71308855

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+6

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 144.07 by atom % calculation
• Linear Formula: HO13C6H4COOH

DETAILS

Sigma Aldrich - 587869

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.