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CAS No.: | 4332-79-0 |
---|---|
Name: | 1-BENZYL-6-OXO-1,6-DIHYDRO-3-PYRIDINECARBOXYLIC ACID |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C13H11NO3 |
Molecular Weight: | 229.235 |
Synonyms: | Nicotinicacid, 1-benzyl-1,6-dihydro-6-oxo- (6CI,7CI,8CI);1-Benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid; |
Density: | 1.355 g/cm3 |
Melting Point: | 205-207 °C |
Boiling Point: | 443.3 °C at 760 mmHg |
Flash Point: | 221.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 59.30000 |
LogP: | 1.59480 |
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The CAS registry number of 3-Pyridinecarboxylicacid, 1,6-dihydro-6-oxo-1-(phenylmethyl)- is 4332-79-0. The systematic name is 1-benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid. In addition, the molecular formula is C13H11NO3 and the molecular weight is 229.23. What's more, it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): -0.7; (3)ACD/LogD (pH 7.4): -2.17; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.12; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 46.61 Å2; (12)Index of Refraction: 1.643; (13)Molar Refractivity: 61.23 cm3; (14)Molar Volume: 169.1 cm3; (15)Polarizability: 24.27 ×10-24cm3; (16)Surface Tension: 64.7 dyne/cm; (17)Density: 1.355 g/cm3; (18)Flash Point: 221.9 °C; (19)Enthalpy of Vaporization: 73.87 kJ/mol; (20)Boiling Point: 443.3 °C at 760 mmHg; (21)Vapour Pressure: 1.22E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1=C/N(C(=O)/C=C1)Cc2ccccc2
(2)InChI: InChI=1/C13H11NO3/c15-12-7-6-11(13(16)17)9-14(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)
(3)InChIKey: LDTBMEOGSQFGDK-UHFFFAOYAR