3-hydroxy-2-(2H3)methylbenzoic acid

• ChemBase ID: 170772
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1(c(cccc1C(=O)O)O)C
• Canonical SMILES: OC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)
• InChIKey: RIERSGULWXEJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(^2H₃)methylbenzoic acid
• IUPAC Traditional name: 3-hydroxy-2-(^2H₃)methylbenzoic acid
• Synonyms: 3-Hydroxy-2-methyl-benzoic Acid-d3; 3-Hydroxy-2-methyl-d3-benzoic Acid

Database IDs

• CAS Number: 1020719-51-0
• PubChem SID: 164226682
• PubChem CID: 45039463

CALCULATED PROPERTIES

• Acid pKa: 3.7545834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09459934
• LogD (pH = 7.4): -1.4432664
• Log P: 1.8406848
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.125506 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Amber Crystalline Solid