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57543-72-3

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Basic Information
CAS No.: 57543-72-3
Name: 5-Methoxy-2H-1-benzopyran-3-carbonitrile
Article Data: 10
Molecular Structure:
Molecular Structure of 57543-72-3 (5-Methoxy-2H-1-benzopyran-3-carbonitrile)
Formula: C11H9NO2
Molecular Weight: 187.198
Synonyms: 3-Cyano-5-methoxychromene;2H-1-Benzopyran-3-carbonitrile, 5-methoxy-;5-Methoxy-2H-1-benzopyran-3-carbonitrile;3-Cyano-5-methoxychromene;
Density: 1.23 g/cm3
Boiling Point: 354.647 °C at 760 mmHg
Flash Point: 146.886 °C
PSA: 42.25000
LogP: 1.99458
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    Shandong Mopai Biotechnology Co., LTD is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, s

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    5-Methoxy-2H-1-benzopyran-3-carbonitrile

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Specification

5-Methoxy-2H-chromene-3-carbonitrile is an organic compound with the formula C11H9NO2, and its systematic name is the same with the product name. With the CAS registry number 57543-72-3, it is also named as 3-Cyano-5-methoxychromene. In addition, the molecular weight is 187.19. Its classification code is Drug / Therapeutic Agent. 

Physical properties of 5-Methoxy-2H-chromene-3-carbonitrile are: (1)ACD/LogP: 2.554; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.37; (6)ACD/BCF (pH 7.4): 51.37; (7)ACD/KOC (pH 5.5): 583.65; (8)ACD/KOC (pH 7.4): 583.65; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 50.953 cm3; (15)Molar Volume: 152.178 cm3; (16)Polarizability: 20.2×10-24cm3; (17)Surface Tension: 50.06 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 146.886 °C; (20)Enthalpy of Vaporization: 59.971 kJ/mol; (21)Boiling Point: 354.647 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C1=C\c2c(OC1)cccc2OC
(2)Std. InChI: InChI=1S/C11H9NO2/c1-13-10-3-2-4-11-9(10)5-8(6-12)7-14-11/h2-5H,7H2,1H3
(3)Std. InChIKey: KSVQCKSTIKMJNF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 400mg/kg (400mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 81, 1976.