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  • 2-chloro-4-fluoroacetophenone
Name:2-chloro-4-fluoroacetophenone
CAS No:456-04-2

PRODUCT DESCRIPTION

【Name】
2-chloro-4'-fluoroacetophenone
【Iupac name】
2-chloro-1-(4-fluorophenyl)ethanone
【CAS Registry number】
456-04-2
【Synonyms】
2-Chloro-1-(4-fluorophenyl)ethanone
alpha-Chloro-4-fluoroacetophenone
omega-chloro-4-fluoroacetophenone
4-Fluorophenacyl chloride
α-chloro-4'-fluoroacetophenone
alpha.-Chloro-p-Fluoroacetophenone
【EINECS(EC#)】
207-256-4
【Molecular Formula】
C8H6ClFO (Products with the same molecular formula)
【Molecular Weight】
172.59
【Inchi】
InChI=1/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
【InChIKey】
UJZWJOQRSMOFMA-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C(=O)CCl)F
【MOL File】
456-04-2.mol

Chemical and Physical Properties

【Appearance】
Yellow-beige crystals.
【Density】
247
【Melting Point】
47-50℃
【Boiling Point】
247°C
【Flash Point】
103.2°C
【Solubilities】
Insoluble
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:172.584043 [g/mol]
Molecular Formula:C8H6ClFO
XLogP3:2.3
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Tautomer Count:2
Exact Mass:172.009121
MonoIsotopic Mass:172.009121
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:141
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:2
Conformer Sampling RMSD:0.4
CID Conformer Count:13

Safety and Handling

【Hazard Codes】
T:Toxic;Xi:Irritant;
【Risk Statements】
R23/25;R34;R36/37/38
【Safety Statements 】
S26;S28;S36/37/39;S45
【HazardClass】
8
【Hazard Note】
Corrosive/Lachrymatory
【PackingGroup 】
II
【Sensitive】
Lachrymatory
【Transport】
UN 2811

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