CAS No.20921-96-4,METHYL (2-CYANOPHENYL)ACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	20921-96-4
Name:	METHYL (2-CYANOPHENYL)ACETATE
Article Data:	9

Formula:	C₁₀H₉NO₂
Molecular Weight:	175.187
Synonyms:	Aceticacid, (o-cyanophenyl)-, methyl ester (8CI);2-Cyanobenzeneacetic acid methyl ester;Methyl (2-cyanophenyl)acetate;
Density:	1.14 g/cm³
Boiling Point:	273.8 °C at 760 mmHg
Flash Point:	123.7 °C
PSA:	50.09000
LogP:	1.27378

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Specification

This chemical is called Benzeneacetic acid, 2-cyano-, methyl ester, and it can also be named as Methyl (2-cyanophenyl)acetate. With the molecular formula of C₁₀H₉NO₂, its molecular weight is 175.18. The CAS registry number of this chemical is 20921-96-4, and its product category is pharmacetical.

Other characteristics of the Benzeneacetic acid, 2-cyano-, methyl ester can be summarised as followings: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.85; (6)ACD/BCF (pH 7.4): 6.85; (7)ACD/KOC (pH 5.5): 138.05; (8)ACD/KOC (pH 7.4): 138.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 47.06 cm³; (15)Molar Volume: 152.6 cm³; (16)Polarizability: 18.65×10^-24 cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 123.7 °C; (20)Enthalpy of Vaporization: 51.22 kJ/mol; (21)Boiling Point: 273.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00561 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)Cc1ccccc1C#N
2.InChI: InChI=1/C10H9NO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h2-5H,6H2,1H3
3.InChIKey: MBLNSABLVSWAKD-UHFFFAOYAW