3,5-dimethoxybenzoic acid

• ChemBase ID: 68523
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)
• InChIKey: IWPZKOJSYQZABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 3,5-dimethoxybenzoic acid
• Synonyms: 3,5-Dimethoxybenzoic acid; 3,5-Dimethoxybenzoic acid; 3,5-Dimethoxybenzoic acid 97%; 3,5-二甲氧基苯甲酸

Database IDs

• CAS Number: 1132-21-4
• EC Number: 214-473-8
• MDL Number: MFCD00002502
• Beilstein Number: 511834
• PubChem SID: 24893254; 24864112; 162034254
• PubChem CID: 14332

CALCULATED PROPERTIES

• Acid pKa: 3.6038222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57618445
• LogD (pH = 7.4): -2.0262158
• Log P: 1.3154862
• Molar Refractivity: 46.2406 cm^3
• Polarizability: 17.74236 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180 °C(lit.); 181-183°C; 182-186 °C; 182-186°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: (CH3O)2C6H3CO2H

DETAILS

Sigma Aldrich - D132004

Packaging
25, 100 g in poly bottle