2,6-dihydroxy-4-methylbenzoic acid

• ChemBase ID: 41095
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(c(cc(cc1O)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)cc(cc1O)C
• InChI: InChI=1S/C8H8O4/c1-4-2-5(9)7(8(11)12)6(10)3-4/h2-3,9-10H,1H3,(H,11,12)
• InChIKey: YBZAVRDNSPUMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-4-methylbenzoic acid
• IUPAC Traditional name: 2,6-dihydroxy-4-methylbenzoic acid
• Synonyms: 2-Carboxy-5-methylbenzene-1,3-diol; 4-Carboxy-3,5-dihydroxytoluene; 2,6-Dihydroxy-4-methylbenzoic acid; 2,6-Dihydroxy-4-methylbenzenecarboxylic acid

Database IDs

• CAS Number: 480-67-1
• MDL Number: MFCD00184686
• PubChem SID: 162045858
• PubChem CID: 68074

CALCULATED PROPERTIES

• Acid pKa: 1.7244288
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4972385
• LogD (pH = 7.4): -0.68925816
• Log P: 2.8371196
• Molar Refractivity: 42.3172 cm^3
• Polarizability: 15.716029 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 166 °C; 165-166°C

Safety Information

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

Product Information

• Purity: >95%