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15561-46-3

Basic Information
CAS No.: 15561-46-3
Name: 4-ACETOXYMETHYLBENZOIC ACID
Article Data: 11
Molecular Structure:
Molecular Structure of 15561-46-3 (4-ACETOXYMETHYLBENZOIC ACID)
Formula: C10H10O4
Molecular Weight: 194.187
Synonyms: 4-[(Acetyloxy)methyl]benzoic acid;p-Toluicacid, a-hydroxy-, acetate (7CI,8CI);4-(Acetoxymethyl)benzoic acid;
Density: 1.254 g/cm3
Melting Point: 123-124 °C
Boiling Point: 327.4 °C at 760 mmHg
Flash Point: 129.6 °C
PSA: 63.60000
LogP: 1.44790
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Specification

The Benzoic acid,4-[(acetyloxy)methyl]-, with the CAS registry number 15561-46-3, is also known as 4-(Acetoxymethyl)benzoic acid. This chemical's molecular formula is C10H10O4 and molecular weight is 194.18. What's more, its systematic name is 4-[(Acetyloxy)methyl]benzoic acid and it should be stored at room temperature.

Physical properties of Benzoic acid,4-[(acetyloxy)methyl]- are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 49.13 cm3; (15)Molar Volume: 154.7 cm3; (16)Polarizability: 19.48×10-24 cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.254 g/cm3; (19)Flash Point: 129.6 °C; (20)Enthalpy of Vaporization: 60.14 kJ/mol; (21)Boiling Point: 327.4 °C at 760 mmHg; (22)Vapour Pressure: 8.2E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)OCC1=CC=C(C=C1)C(=O)O
(2)InChI: InChI=1S/C10H10O4/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3,(H,12,13)
(3)InChIKey: DLMONAQGOXNQGP-UHFFFAOYSA-N