4-(dimethylamino)benzoyl 4-(dimethylamino)benzoate

• ChemBase ID: 296961
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: CN(C)c1ccc(cc1)C(=O)OC(=O)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(=O)OC(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C18H20N2O3/c1-19(2)15-9-5-13(6-10-15)17(21)23-18(22)14-7-11-16(12-8-14)20(3)4/h5-12H,1-4H3
• InChIKey: KGUATYWLOBCNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)benzoyl 4-(dimethylamino)benzoate
• IUPAC Traditional name: 4-(dimethylamino)benzoyl 4-(dimethylamino)benzoate
• Synonyms: 4-Dimethylaminobenzoic anhydride; 4-二甲氨基苯甲酸酐

Database IDs

• CAS Number: 7474-31-9
• MDL Number: MFCD09757554
• PubChem SID: 180682492
• PubChem CID: 344732

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0102687
• LogD (pH = 7.4): 4.0118966
• Log P: 4.011917
• Molar Refractivity: 92.2802 cm^3
• Polarizability: 34.02631 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-154°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%