CAS No.141516-10-1,Benzeneacetic acid, 3,4-dichloro-a-cyano- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	141516-10-1
Name:	Benzeneacetic acid, 3,4-dichloro-a-cyano-

Formula:	C₉H₅Cl₂NO₂
Molecular Weight:	230.0475
Synonyms:	2-cyano-2-(3,4-dichlorophenyl)acetic acid;benzeneacetic acid, 3,4-dichloro-α-cyano-;
Density:	1.519 g/cm³
Boiling Point:	375.052 °C at 760 mmHg
Flash Point:	180.625 °C
PSA:	61.09000
LogP:	2.68518

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Specification

The Benzeneacetic acid,3,4-dichloro-a-cyano-, with the CAS registry number 141516-10-1, has the systematic name of 2-cyano-2-(3,4-dichlorophenyl)acetic acid. It belongs to the product category of API intermediates. And the molecular formula of this chemical is C₉H₅Cl₂NO₂.

The physical properties of Benzeneacetic acid,3,4-dichloro-a-cyano- are as following: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 61.09 Å²; (11)Index of Refraction: 1.599; (12)Molar Refractivity: 51.706 cm³; (13)Molar Volume: 151.416 cm³; (14)Polarizability: 20.498×10^-24cm³; (15)Surface Tension: 61.57 dyne/cm; (16)Density: 1.519 g/cm³; (17)Flash Point: 180.625 °C; (18)Enthalpy of Vaporization: 65.671 kJ/mol; (19)Boiling Point: 375.052 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1C(C#N)C(=O)O)Cl)Cl
(2)InChI: InChI=1/C9H5Cl2NO2/c10-7-2-1-5(3-8(7)11)6(4-12)9(13)14/h1-3,6H,(H,13,14)
(3)InChIKey: VQOFJNONRKFLML-UHFFFAOYAS