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  • 2,3-Dichlorobenzoylcyanide
Name:2,3-Dichlorobenzoylcyanide
CAS No:77668-42-9

PRODUCT DESCRIPTION

【Name】
2,3-Dichlorobenzoylcyanide
【Iupac name】
2,3-dichlorobenzoyl cyanide
【CAS Registry number】
77668-42-9
【Synonyms】
(2,3-Dichlorophenyl)oxoacetonitrile
2,3-Dichlorobenzoyl nitrile
【EINECS(EC#)】
278-747-9
【Molecular Formula】
C8H3Cl2NO (Products with the same molecular formula)
【Molecular Weight】
200.02
【Inchi】
InChI=1/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H
【Canonical SMILES】
C1=CC(=C(C(=C1)Cl)Cl)C(=O)C#N
【MOL File】
77668-42-9.mol

Chemical and Physical Properties

【Density】
1.446
【Boiling Point】
309℃
【Flash Point】
141℃
【Computed Properties】
Molecular Weight:200.02152 [g/mol]
Molecular Formula:C8H3Cl2NO
XLogP3-AA:2.8
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:198.959169
MonoIsotopic Mass:198.959169
Topological Polar Surface Area:40.9
Heavy Atom Count:12
Formal Charge:0
Complexity:233
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Hazard Note】

Irritant

【Safety】

Safety Information of 2,3-Dichlorobenzoyl cyanide (CAS NO.77668-42-9):
Hazard Codes: Xi
Hazard Note: Irritant

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