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161468-31-1

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Basic Information
CAS No.: 161468-31-1
Name: 1H-1-Acetylimino-3-methylbenzo[c]pyran-4-carbonitrile
Article Data: 3
Molecular Structure:
Molecular Structure of 161468-31-1 (1H-1-Acetylimino-3-methylbenzo[c]pyran-4-carbonitrile)
Formula: C13H10N2O2
Molecular Weight: 226.235
Synonyms: N-(4-Cyano-3-methyl-1H-isochromen-1-ylidene)acetamide;
Density: 1.201 g/cm3
Melting Point: 135-137°C
Boiling Point: 356.276 °C at 760 mmHg
Flash Point: 169.27 °C
PSA: 66.36000
LogP: 2.06008
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Specification

The CAS registry number of 1H-1-Acetylimino-3-methylbenzo[c]pyran-4-carbonitrile is 161468-31-1. It belongs to the product categories of Aromatics Compounds; Aromatics. In addition, its molecular formula is C13H10N2O2 and molecular weight is 226.2307. Its systematic name is called N-(4-cyano-3-methyl-1H-isochromen-1-ylidene)acetamide.

Physical properties about 1H-1-Acetylimino-3-methylbenzo[c]pyran-4-carbonitrile are: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 56; (6)ACD/BCF (pH 7.4): 56; (7)ACD/KOC (pH 5.5): 621; (8)ACD/KOC (pH 7.4): 621; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.597; (13)Molar Refractivity: 64.197 cm3; (14)Molar Volume: 188.406 cm3; (15)Surface Tension: 43.339 dyne/cm; (16)Density: 1.201 g/cm3; (17)Flash Point: 169.27 °C; (18)Enthalpy of Vaporization: 60.152 kJ/mol; (19)Boiling Point: 356.276 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)/N=C2/OC(\C)=C(\C#N)c1ccccc12
(2)InChI: InChI=1/C13H10N2O2/c1-8-12(7-14)10-5-3-4-6-11(10)13(17-8)15-9(2)16/h3-6H,1-2H3
(3)InChIKey: MBPUQAHSFIIQRP-UHFFFAOYAT