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10242-13-4

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Basic Information
CAS No.: 10242-13-4
Name: 2-Oxo-6-methyl-2H-1-benzopyran-3-carboxylic acid
Article Data: 27
Molecular Structure:
Molecular Structure of 10242-13-4 (2-Oxo-6-methyl-2H-1-benzopyran-3-carboxylic acid)
Formula: C11H8 O4
Molecular Weight: 204.182
Synonyms: 3-Carboxy-6-methylcoumarin
Density: 1.421g/cm3
Boiling Point: 395.7°Cat760mmHg
Flash Point: 161.4°C
Safety: A poison by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 67.51000
LogP: 1.79960
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Chemistry

IUPAC Name: 6-methyl-2-oxochromene-3-carboxylic acid 
Empirical Formula: C11H8O4
Molecular Weight: 204.1788g/mol
Structure of 6-Methyl-2-oxo-2H-1-benzopyran-3-carboxylic acid (CAS NO.10242-13-4):

Index of Refraction: 1.623
Molar Refractivity: 50.69 cm3
Molar Volume: 143.6 cm3
Polarizability: 20.09×10-24cm3
Surface Tension: 61.6 dyne/cm
Density: 1.421 g/cm3
Flash Point: 161.4 °C
Enthalpy of Vaporization: 68.12 kJ/mol
Boiling Point: 395.7 °C at 760 mmHg
Vapour Pressure: 5.67E-07 mmHg at 25°C 
Classification Code:Agricultural Chemical, Experimental pesticide, Unspecified / Unclassified pesticide 
Canonical SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)O
InChI: InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13)
InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LDLo:75 mg/kg

     NCNSA6    National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),30.

Safety Profile

A poison by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

Specification

 6-Methyl-2-oxo-2H-1-benzopyran-3-carboxylic acid , its cas register number is 10242-13-4. It also can be called 5-18-08-00343 (Beilstein Handbook Reference) ; BRN 0172386 .