3-(dimethylamino)benzoyl 3-(dimethylamino)benzoate

• ChemBase ID: 296942
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: CN(C)c1cccc(c1)C(=O)OC(=O)c1cccc(c1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)OC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C18H20N2O3/c1-19(2)15-9-5-7-13(11-15)17(21)23-18(22)14-8-6-10-16(12-14)20(3)4/h5-12H,1-4H3
• InChIKey: ROXBMXDDDMXDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)benzoyl 3-(dimethylamino)benzoate
• IUPAC Traditional name: 3-(dimethylamino)benzoyl 3-(dimethylamino)benzoate
• Synonyms: 3-Dimethylaminobenzoic anhydride; 3-二甲基氨基苯甲酸酐

Database IDs

• CAS Number: 4629-50-9
• MDL Number: MFCD09757555
• PubChem SID: 180682473
• PubChem CID: 46779096

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.005763
• LogD (pH = 7.4): 4.0118394
• Log P: 4.011917
• Molar Refractivity: 92.2802 cm^3
• Polarizability: 34.027718 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%