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| CAS No.: | 5330-71-2 |
|---|---|
| Name: | Benzoic acid, 4-[[(phenylmethoxy)carbonyl]amino]- (9CI) |
| Molecular Structure: | |
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| Formula: | C15H13NO4 |
| Molecular Weight: | 271.273 |
| Synonyms: | Benzoic acid, 4-[[(phenylmethoxy)carbonyl]amino]- (9CI); |
| Density: | 1.342g/cm3 |
| Melting Point: | 217 °C (decomp) |
| Boiling Point: | 425.1 °C at 760 mmHg |
| Flash Point: | 210.9 °C |
| PSA: | 75.63000 |
| LogP: | 3.20650 |
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Specification
The 4-Phenylmethoxycarbonylaminobenzoic acid, with the CAS registry number 5330-71-2, is also known as Benzoic acid, 4-[[(phenylmethoxy)carbonyl]amino]- (9CI). It belongs to the product category of N-CBZ. This chemical's molecular formula is C15H13NO4 and molecular weight is 271.268.
Physical properties about 4-Phenylmethoxycarbonylaminobenzoic acid are: (1)ACD/LogP: 3.08; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 6.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 60.33; (8)ACD/KOC (pH 7.4): 1.59; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 73.68 cm3; (15)Molar Volume: 202.1 cm3; (16)Surface Tension: 61 dyne/cm; (17)Density: 1.342 g/cm3; (18)Flash Point: 210.9 °C; (19)Enthalpy of Vaporization: 71.66 kJ/mol; (20)Boiling Point: 425.1 °C at 760 mmHg; (21)Vapour Pressure: 5.5E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)Nc2ccc(cc2)C(=O)O
(2) InChI: InChI=1/C15H13NO4/c17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18)
(3) InChIKey: XRKLFEVNZWRMCT-UHFFFAOYAG