4-hydroxy(2H4)benzoic acid

• ChemBase ID: 135633
• Molecular Formular: C7H6O3
• Molecular Mass: 138.12074
• Monoisotopic Mass: 138.03169405
• SMILES: c1cc(ccc1C(=O)O)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
• InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy(^2H₄)benzoic acid
• IUPAC Traditional name: 4-hydroxy(^2H₄)benzoic acid
• Synonyms: 4-Carboxyphenol-d4; p-Hydroxybenzoic Acid-d4; p-Salicylic Acid-d4; 4-Hydroxy-benzoic-2,3,5,6-d4 Acid; 4-Hydroxybenzoic Acid-d4; 4-Hydroxybenzoic-2,3,5,6-d4 acid; 对羟基苯甲酸-2,3,5,6-d4

Database IDs

• CAS Number: 152404-47-2
• MDL Number: MFCD01074045
• PubChem SID: 162229906
• PubChem CID: 44540358

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: 13.320912 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 213-217 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: HOC6D4COOH

DETAILS

Sigma Aldrich - 662763

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 - H808452

An impurity of labelled Salicylic Acid synthesis

REFERENCES

• Kovacik, J., et al.: J. Agric. Food Chem., 57, 9848 (2009)
• Gao, X., et al.: Anal. Biochem., 393, 163 (2009)
• Rocher, F., et al.: Plant Physiol., 150, 2081 (2009)