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287118-98-3

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Basic Information
CAS No.: 287118-98-3
Name: 2-(ACETYLOXY)BENZOIC ACID 3-(HYDROXYMETHYL)PHENYL ESTER
Article Data: 4
Molecular Structure:
Molecular Structure of 287118-98-3 (2-(ACETYLOXY)BENZOIC ACID 3-(HYDROXYMETHYL)PHENYL ESTER)
Formula: C16H14O5
Molecular Weight: 286.284
Synonyms: 3-(Hydroxymethyl)phenyl 2-(acetyloxy)benzoate;2-Acetoxy-benzoic acid 3-hydroxymethyl-phenyl ester;
Density: 1.276 g/cm3
Melting Point: 77-79 °C
Boiling Point: 473.494 °C at 760 mmHg
Flash Point: 176.601 °C
Appearance: White Solid
PSA: 72.83000
LogP: 2.32340
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Specification

The Benzoic acid, 2-(acetyloxy)-, 3-(hydroxymethyl)phenyl ester, with the CAS registry number 287118-98-3, is also known as 2-Acetoxy-benzoic acid 3-hydroxymethyl-phenyl ester. It belongs to the product categories of Aromatics Compounds; Aromatics. This chemical's molecular formula is C16H14O5 and molecular weight is 286.28. What's more, its systematic name is 3-(hydroxymethyl)phenyl 2-(acetyloxy)benzoate. It is used as an intermediate in the preparation of nitroaspirin.

Physical properties of Benzoic acid, 2-(acetyloxy)-, 3-(hydroxymethyl)phenyl ester are: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 72.83 Å2; (7)Index of Refraction: 1.59; (8)Molar Refractivity: 75.69 cm3; (9)Molar Volume: 224.296 cm3; (10)Polarizability: 30.006×10-24cm3; (11)Surface Tension: 51.116 dyne/cm; (12)Density: 1.276 g/cm3; (13)Flash Point: 176.601 °C; (14)Enthalpy of Vaporization: 77.602 kJ/mol; (15)Boiling Point: 473.494 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc2ccccc2C(=O)Oc1cc(ccc1)CO)C
(2)InChI: InChI=1S/C16H14O5/c1-11(18)20-15-8-3-2-7-14(15)16(19)21-13-6-4-5-12(9-13)10-17/h2-9,17H,10H2,1H3
(3)InChIKey: XYNPCXQRPQWCKP-UHFFFAOYSA-N