4-hydroxy-2,6-dimethylbenzoic acid

• ChemBase ID: 53011
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1c(c(c(cc1O)C)C(=O)O)C
• Canonical SMILES: Oc1cc(C)c(c(c1)C)C(=O)O
• InChI: InChI=1S/C9H10O3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)
• InChIKey: FFUMDYCIOSWRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,6-dimethylbenzoic acid
• IUPAC Traditional name: 4-hydroxy-2,6-dimethylbenzoic acid
• Synonyms: 4-Hydroxy-2,6-dimethylbenzoic acid; 2,6-Dimethyl-4-hydroxybenzoic acid

Database IDs

• CAS Number: 75056-97-2
• MDL Number: MFCD00963146
• PubChem SID: 162057774
• PubChem CID: 1514302

CALCULATED PROPERTIES

• Acid pKa: 4.142987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9813064
• LogD (pH = 7.4): -0.7186507
• Log P: 2.3541062
• Molar Refractivity: 45.3775 cm^3
• Polarizability: 16.810364 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%