2,5-dimethoxybenzoic acid

• ChemBase ID: 67371
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C9H10O4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: NYJBTJMNTNCTCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzoic acid
• IUPAC Traditional name: 6-methoxy-m-anisate; 6-methoxy-m-anisic acid
• Synonyms: 2,5-Dimethoxybenzoic acid; 2,5-Dimethoxybenzoic acid; 2,5-二甲氧基苯甲酸

Database IDs

• CAS Number: 2785-98-0
• EC Number: 220-503-0
• MDL Number: MFCD00002436
• Beilstein Number: 2097993
• PubChem SID: 24855620; 162033106
• PubChem CID: 76027

CALCULATED PROPERTIES

• Acid pKa: 3.4604754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7141533
• LogD (pH = 7.4): -2.071331
• Log P: 1.3154862
• Molar Refractivity: 46.2406 cm^3
• Polarizability: 17.743605 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79°C; 76 - 78°C; 76-78 °C(lit.); 76-78°C
• Hydrophobicity(logP): 1.585

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• 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: 95%; 95+%; 98%; 98+%
• Linear Formula: (CH3O)2C6H3CO2H

DETAILS

Sigma Aldrich - 257966

Packaging
1, 5 g in glass bottle
25 g in poly bottle