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

• ChemBase ID: 136560
• Molecular Formular: C7H6O3
• Molecular Mass: 144.07666903
• Monoisotopic Mass: 144.05182308
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)C(=O)O)O
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1O
• InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: YGSDEFSMJLZEOE-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 2-hydroxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 2-Hydroxybenzoic acid (phenyl-13C6); Salicylic acid (phenyl-13C6); 2-Hydroxybenzoic Acid-13C6; Salicylic Acid-13C6

Database IDs

• CAS Number: 1189678-81-6
• MDL Number: MFCD20257120
• PubChem SID: 162230830
• PubChem CID: 46782908

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.298781 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Pink Solid
• Melting Point: 154-156°C; 158-161 °C(lit.)
• Flash Point: 157 °C; 314.6 °F
• Mass Shift: M+6

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 144.02 by atom % calculation
• Linear Formula: 2-(HO)13C6H4CO2H

DETAILS

Sigma Aldrich - 695653

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.

Toronto Research Chemicals - S088128

Labelled acetylsalicylic acid impurity B.

REFERENCES

• Walter, M., et al.: Eur. J. Biochem., 1996, 239, 281 (1996)
• Bantignies, B., et al.: Plant Mol. Biol., 42, 871 (1996)
• Bais, H., et al.: J. Biol. Chem., 278, 32413 ( 2003), Finkler, C., et al.: Genetica, 124, 117 (1996)