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| CAS No.: | 2528-16-7 |
|---|---|
| Name: | PHTHALIC ACID MONOBENZYL ESTER |
| Molecular Structure: | |
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| Formula: | C15H12O4 |
| Molecular Weight: | 256.258 |
| Synonyms: | 1,2-Benzenedicarboxylicacid, mono(phenylmethyl) ester (9CI);Phthalic acid, benzyl ester(6CI,7CI,8CI);2-[(Benzyloxy)carbonyl]benzoic acid;Benzyl hydrogen phthalate;NSC 402008; |
| EINECS: | 219-771-1 |
| Density: | 1.278 g/cm3 |
| Melting Point: | 106 °C |
| Boiling Point: | 441.07 °C at 760 mmHg |
| Flash Point: | 167.839 °C |
| Appearance: | White Solid |
| Hazard Symbols: | Xi |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 63.60000 |
| LogP: | 2.74180 |
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Specification
The Monobenzyl phthalate, with the CAS registry number 2528-16-7, is also known as Benzyl hydrogen phthalate. It belongs to the product categories of Aromatics; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its EINECS number is 219-771-1. This chemical's molecular formula is C15H12O4 and molecular weight is 256.25. What's more, its systematic name is 2-[(Benzyloxy)carbonyl]benzoic acid. Its classification code is Reproductive Effect. This chemical is a phthalate metabolite, which has been shown to influence preterm deliveries.
Physical properties of Monobenzyl phthalate are: (1)ACD/LogP: 2.816; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.72; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 6.55; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.6 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 69.444 cm3; (15)Molar Volume: 200.557 cm3; (16)Polarizability: 27.53×10-24cm3; (17)Surface Tension: 55.1 dyne/cm; (18)Density: 1.278 g/cm3; (19)Flash Point: 167.839 °C; (20)Enthalpy of Vaporization: 73.598 kJ/mol; (21)Boiling Point: 441.07 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccccc2C(=O)OCc1ccccc1
(2)Std. InChI: InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
(3)Std. InChIKey: XIKIUQUXDNHBFR-UHFFFAOYSA-N