2-hydroxy(2H4)benzoic acid

• ChemBase ID: 177679
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: Oc1ccccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1O
• InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
• InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy(^2H₄)benzoic acid
• IUPAC Traditional name: 2-hydroxy(^2H₄)benzoic acid
• Synonyms: 2-Hydroxybenzoic Acid-d4; 2-Carboxyphenol-d4; 2-Hydroxybenzenecarboxylic Acid-d4; o-Carboxyphenol-d4; o-Hydroxybenzoic Acid-d4; Rutranex-d4; Saligel-d4; Salonil-d4; Salvona Nanosal-d4; Stri-Dex-d4; Trans-Ver-Sal-d4; Verrugon-d4; Salicylic Acid-d4

Database IDs

• CAS Number: 78646-17-0
• PubChem SID: 164233589
• PubChem CID: 46782907

CALCULATED PROPERTIES

• 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: 13.319637 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.7897391

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 155-158°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S088127

Labelled Salicylic acid (S088125). Salicylic Acid is an impurity of Acetylsalicylic Acid (A187780). 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)