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  • 4-(Chloromethyl)benzoyl chloride
Name:4-(Chloromethyl)benzoyl chloride
CAS No:876-08-4

PRODUCT DESCRIPTION

【Name】
4-(Chloromethyl)benzoyl chloride
【Iupac name】
4-(chloromethyl)benzoyl chloride
【CAS Registry number】
876-08-4
【Synonyms】
p-Toluoylchloride, a-chloro- (6CI,7CI,8CI)
4-(Chloromethyl)benzoyl chloride
NSC 508741
p-(Chloromethyl)benzoyl chloride
a-Chloro-p-toluoyl chloride
【EINECS(EC#)】
212-881-0
【Molecular Formula】
C8H6Cl2O (Products with the same molecular formula)
【Molecular Weight】
189.04
【Inchi】
InChI=1/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
【InChIKey】
RCOVTJVRTZGSBP-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1CCl)C(=O)Cl
【MOL File】
876-08-4.mol

Chemical and Physical Properties

【Appearance】
Colorless liquid
【Density】
1.317 g/cm3
【Melting Point】
29-33℃
【Boiling Point】
126-128℃ (6 mmHg)
【Refractive Index】
1.5700 (20 C)
【Flash Point】
92℃
【Solubilities】
Insoluble
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area. Store protected from moisture.
【Computed Properties】
Molecular Weight:189.03864 [g/mol]
Molecular Formula:C8H6Cl2O
XLogP3:3.2
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:2
Exact Mass:187.97957
MonoIsotopic Mass:187.97957
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Formal Charge:0
Complexity:139
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 Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:10

Safety and Handling

【Hazard Codes】
C:Corrosive
【Risk Statements】
R34
【Safety Statements 】
S25;S36/37/39;S45
【HazardClass】
8
【PackingGroup 】
III
【Transport】
3261

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