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  • 2-Chloro-6-fluorobenzonitrile
Name:2-Chloro-6-fluorobenzonitrile
CAS No:668-45-1

PRODUCT DESCRIPTION

【Name】
2-Chloro-6-fluorobenzonitrile
【Iupac name】
2-chloro-6-fluorobenzonitrile
【CAS Registry number】
668-45-1
【EINECS(EC#)】
211-571-2
【Molecular Formula】
C7H3ClFN (Products with the same molecular formula)
【Molecular Weight】
155.56
【Inchi】
InChI=1/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
【Canonical SMILES】
C1=CC(=C(C(=C1)Cl)C#N)F
【MOL File】
668-45-1.mol

Chemical and Physical Properties

【Appearance】
White solid.
【Density】
104
【Melting Point】
55-59℃
【Boiling Point】
104℃ (11 mmHg)
【Refractive Index】
1.539
【Flash Point】
104-105°C/11mm
【Solubilities】
Slightly soluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29269095
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:155.556823 [g/mol]
Molecular Formula:C7H3ClFN
XLogP3:2.2
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:154.993805
MonoIsotopic Mass:154.993805
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Formal Charge:0
Complexity:162
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 】
S26;S36/37/39
【HazardClass】
6.1
【Hazard Note】
Toxic
【PackingGroup 】
III
【Transport】
UN 3439

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