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21436-44-2

Basic Information
CAS No.: 21436-44-2
Name: Benzoic acid,3-methyl-, 1,1'-anhydride
Article Data: 23
Cas Database
Molecular Structure:
Molecular Structure of 21436-44-2 (Benzoic acid,3-methyl-, 1,1'-anhydride)
Formula: C16H14O3
Molecular Weight: 254.285
Synonyms: Benzoicacid, 3-methyl-, anhydride (9CI);m-Toluic anhydride (6CI,8CI);3-Methylbenzoicacid anhydride;3-Methylbenzoic anhydride;NSC 76062;3-Methylbenzene-1-carboxylic anhydride;
EINECS: N/A
Density: 1.16 g/cm3
Melting Point: 66-70℃
Boiling Point: 414.4 °C at 760 mmHg
Flash Point: 197.7 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 43.37000
LogP: 3.30060
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Specification

The Benzoic acid,3-methyl-, 1,1'-anhydride, with CAS registry number 21436-44-2, has the systematic name of 3-methylbenzoic anhydride. Besides this, it is also called M-Toluic anhydride. And the chemical formula of this chemical is C16H14O3.

Physical properties of Benzoic acid,3-methyl-, 1,1'-anhydride: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.576; (8)Molar Refractivity: 72.64 cm3; (9)Molar Volume: 219.2 cm3; (10)Polarizability: 28.79×10-24cm3; (11)Surface Tension: 45 dyne/cm; (12)Density: 1.159 g/cm3; (13)Flash Point: 197.7 °C; (14)Enthalpy of Vaporization: 66.73 kJ/mol; (15)Boiling Point: 414.4 °C at 760 mmHg; (16)Vapour Pressure: 4.48E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(=O)c1cccc(c1)C)c2cc(ccc2)C
(2)InChI: InChI=1/C16H14O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
(3)InChIKey: DGZSQLHPEZFGSI-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C16H14O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h3-10H,1-2H3
(5)Std. InChIKey: DGZSQLHPEZFGSI-UHFFFAOYSA-N