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| CAS No.: | 200126-82-5 |
|---|---|
| Name: | N-(4-CARBETHOXYPHENYL)MALEAMIC ACID |
| Molecular Structure: | |
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| Formula: | C13H13NO5 |
| Molecular Weight: | 263.25 |
| Synonyms: | (2Z)-3-{N-[4-(Ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid; |
| Density: | 1.328 g/cm3 |
| Boiling Point: | 506.7 °C at 760 mmHg |
| Flash Point: | 260.2 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 92.70000 |
| LogP: | 1.51560 |
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Specification
The Benzoicacid, 4-[(3-carboxy-1-oxo-2-propen-1-yl)amino]-, 1-ethyl ester, with the CAS registry number 200126-82-5, is also known as (2Z)-3-{N-[4-(Ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid. This chemical's molecular formula is C13H13NO5 and molecular weight is 263.246. What's more, its systematic name is called (2Z)-4-{[4-(Ethoxycarbonyl)phenyl]amino}-4-oxobut-2-enoic acid.
Physical properties about Benzoicacid, 4-[(3-carboxy-1-oxo-2-propen-1-yl)amino]-, 1-ethyl ester are: (1)ACD/LogP: 2.25; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -1.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.91 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 67.81 cm3; (15)Molar Volume: 198.1 cm3; (16)Polarizability: 26.88×10-24 cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.328 g/cm3; (19)Flash Point: 260.2 °C; (20)Enthalpy of Vaporization: 81.78 kJ/mol; (21)Boiling Point: 506.7 °C at 760 mmHg; (22)Vapour Pressure: 4.35E-11 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1ccc(cc1)C(=O)OCC)/C=C\C(=O)O
(2) InChI: InChI=1/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7-
(3) InChIKey: PGHXVUXXQIGFAM-FPLPWBNLBU