3,4,5-trihydroxybenzamide

• ChemBase ID: 151636
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1c(cc(c(c1O)O)O)C(=O)N
• Canonical SMILES: NC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C7H7NO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H,(H2,8,12)
• InChIKey: RBQIPEJXQPQFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxybenzamide
• IUPAC Traditional name: 3,4,5-trihydroxybenzamide
• Synonyms: Gallamide; 3,4,5-Trihydroxybenzamide; Gallic acid amide; 3,4,5-三羟基苯甲酰胺

Database IDs

• CAS Number: 618-73-5
• EC Number: 210-561-5
• MDL Number: MFCD00014800
• Beilstein Number: 2644549
• PubChem SID: 162245787; 24880273
• PubChem CID: 69256

CALCULATED PROPERTIES

• Acid pKa: 8.041418
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.088047445
• LogD (pH = 7.4): -0.17540242
• Log P: -0.08680985
• Molar Refractivity: 41.0791 cm^3
• Polarizability: 15.114134 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-229 °C (dec.)(lit.); ca 240°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (HO)3C6H2C(O)NH2

DETAILS

Sigma Aldrich - 566039

Packaging
5, 25 g in glass bottle