methyl 4-(diethylamino)benzoate

• ChemBase ID: 295449
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CCN(CC)c1ccc(cc1)C(=O)OC
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)OC)CC
• InChI: InChI=1S/C12H17NO2/c1-4-13(5-2)11-8-6-10(7-9-11)12(14)15-3/h6-9H,4-5H2,1-3H3
• InChIKey: NRZLHHHHUNKJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(diethylamino)benzoate
• IUPAC Traditional name: methyl 4-(diethylamino)benzoate
• Synonyms: 4-Diethylaminobenzoic acid methyl ester; Methyl 4-diethylaminobenzoate; 4-二乙氨基苯甲酸甲酯

Database IDs

• CAS Number: 91563-80-3
• MDL Number: MFCD00189408
• PubChem SID: 180680980
• PubChem CID: 5086469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7905114
• LogD (pH = 7.4): 2.7982826
• Log P: 2.7983825
• Molar Refractivity: 62.0091 cm^3
• Polarizability: 23.249388 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47°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: 98%