3,5-dihydroxy-4-methylbenzoic acid

• ChemBase ID: 295538
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: Cc1c(cc(cc1O)C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C8H8O4/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,9-10H,1H3,(H,11,12)
• InChIKey: KMRRXSZDSGYLCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-4-methylbenzoic acid
• IUPAC Traditional name: 3,5-dihydroxy-4-methylbenzoic acid
• Synonyms: 3,5-Dihydroxy-p-toluic acid; 3,5-Dihydroxy-4-methylbenzoic acid; 3,5-二羟基-4-甲基苯甲酸

Database IDs

• CAS Number: 28026-96-2
• MDL Number: MFCD00002514
• PubChem SID: 180681069
• PubChem CID: 2748045

CALCULATED PROPERTIES

• Acid pKa: 3.8577254
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.109373644
• LogD (pH = 7.4): -1.7000514
• Log P: 1.5371195
• Molar Refractivity: 42.3172 cm^3
• Polarizability: 15.713436 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%