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  • 2,5-Dichlorobenzonitrile
Name:2,5-Dichlorobenzonitrile
CAS No:21663-61-6

PRODUCT DESCRIPTION

【Name】
2,5-Dichlorobenzonitrile
【Iupac name】
2,5-dichlorobenzonitrile
【CAS Registry number】
21663-61-6
【Synonyms】
2,5-Dichlorobenzoyl cyanide
【EINECS(EC#)】
244-518-7
【Molecular Formula】
C7H3Cl2N (Products with the same molecular formula)
【Molecular Weight】
172.01
【Inchi】
InChI=1/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
【InChIKey】
LNGWRTKJZCBXGT-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=C(C=C1Cl)C#N)Cl
【MOL File】
21663-61-6.mol

Chemical and Physical Properties

【Appearance】
off-white crystal
【Density】
1.4 g/cm3
【Melting Point】
130-132℃
【Boiling Point】
247.6 °C at 760 mmHg
【Vapour】
0.0254mmHg at 25°C
【Refractive Index】
1.583
【Flash Point】
103.9 °C
【Computed Properties】
Molecular Weight:172.01142 [g/mol]
Molecular Formula:C7H3Cl2N
XLogP3:2.6
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Exact Mass:170.964255
MonoIsotopic Mass:170.964255
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Formal Charge:0
Complexity:160
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:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S22;S26;S36/37/39
【HazardClass】
6.1
【Hazard Note】
Irritant/Toxic
【PackingGroup 】
III
【Transport】
3439

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