3,5-dimethoxybenzamide

• ChemBase ID: 83021
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O=C(c1cc(cc(c1)OC)OC)N
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N
• InChI: InChI=1S/C9H11NO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H2,10,11)
• InChIKey: YTLRWVNYANKXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxybenzamide
• IUPAC Traditional name: 3,5-dimethoxybenzamide
• Synonyms: 3,5-Dimethoxybenzamide; 3,5-Dimethoxybenzamide; 3,5-二甲氧基苯甲酰胺

Database IDs

• CAS Number: 17213-58-0
• EC Number: 241-257-0
• MDL Number: MFCD00007987
• Beilstein Number: 2641361
• PubChem SID: 162070140; 24893409
• PubChem CID: 72878

CALCULATED PROPERTIES

• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.764651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50854325
• LogD (pH = 7.4): 0.5085437
• Log P: 0.50854355
• Molar Refractivity: 48.0628 cm^3
• Polarizability: 18.226349 Å^3

PROPERTIES

Physical Property

• Melting Point: 142-146°C; 145-148 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)2C6H3CONH2

DETAILS

MP Biomedicals - 05207038

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D131202

Packaging
25 g in glass bottle