3,5-dimethoxy-4-methylbenzoic acid

• ChemBase ID: 89575
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=C(c1cc(c(c(c1)OC)C)OC)O
• Canonical SMILES: COc1cc(cc(c1C)OC)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-6-8(13-2)4-7(10(11)12)5-9(6)14-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: QIBMVRYNEXOCCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-4-methylbenzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-4-methylbenzoic acid
• Synonyms: 3,5-Dimethoxy-4-methylbenzoic acid; 3,5-Dimethoxy-p-toluic acid; 3,5-Dimethoxy-4-methylbenzoic acid; 3,5-二甲氧基-4-甲基苯甲酸

Database IDs

• CAS Number: 61040-81-1
• MDL Number: MFCD00017506
• Beilstein Number: 2695238
• PubChem SID: 162076450
• PubChem CID: 3764486

CALCULATED PROPERTIES

• Acid pKa: 3.8486016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17363721
• LogD (pH = 7.4): -1.410479
• Log P: 1.8289076
• Molar Refractivity: 51.2818 cm^3
• Polarizability: 19.498825 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-216°C; 210-216°C

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%