3,4,5-trimethoxybenzamide

• ChemBase ID: 151874
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: COc1cc(cc(c1OC)OC)C(=O)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N
• InChI: InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)
• InChIKey: GGNMTJKRHHLJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxybenzamide
• IUPAC Traditional name: 3,4,5-trimethoxybenzamide
• Synonyms: 3,4,5-Trimethoxybenzamide; 3,4,5-三甲氧基苯甲酰胺

Database IDs

• CAS Number: 3086-62-2
• EC Number: 221-406-6
• MDL Number: MFCD00017129
• Beilstein Number: 2697325
• PubChem SID: 162246020; 24880379
• PubChem CID: 18334

CALCULATED PROPERTIES

• Acid pKa: 13.9076605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35087183
• LogD (pH = 7.4): 0.35087243
• Log P: 0.3508723
• Molar Refractivity: 54.526 cm^3
• Polarizability: 20.77689 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C; 179-184 °C(lit.)

Safety Information

• RTECS: CV6125000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (H3CO)3C6H2C(O)NH2

DETAILS

Sigma Aldrich - 567612

Packaging
25 g in glass bottle