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  • 2-Fluorobenzoyl chloride
Name:2-Fluorobenzoyl chloride
CAS No:393-52-2

PRODUCT DESCRIPTION

【Name】
2-Fluorobenzoyl chloride
【Iupac name】
2-fluorobenzoyl chloride
【CAS Registry number】
393-52-2
【Synonyms】
o-fluorobenzenecarbonyl chloride 
o-Fluorobenzoyl chloride
【EINECS(EC#)】
206-887-2
【Molecular Formula】
C7H4ClFO (Products with the same molecular formula)
【Molecular Weight】
158.56
【Inchi】
InChI=1/C7H4ClFO/c8-7(10)5-3-1-2-4-6(5)9/h1-4H
【InChIKey】
RAAGZOYMEQDCTD-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C(=C1)C(=O)Cl)F
【MOL File】
393-52-2.mol

Chemical and Physical Properties

【Appearance】
clear to light yellow liquid
【Density】
1.304
【Melting Point】
4℃
【Boiling Point】
206℃
【Refractive Index】
1.5355-1.5375
【Flash Point】
82℃
【Water】
Decomposes
【Solubilities】
Decomposes
【Color/Form】
Liquid
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29163900
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
Index of refraction: 1.5365 at 20 deg C/D
IR: 2:925G (The Aldrich Handbook of Organic Chemicals and Biochemicals, Aldrich Chemical Co., Inc., New York; Aldrich Library of Infrared Spectra, Aldrich Chemical Co., Milwaukee, WI)
MASS: 76025 (NIST/EPA/MSDC Mass Spectral Database 1990 version)
【Computed Properties】
Molecular Weight:158.557463 [g/mol]
Molecular Formula:C7H4ClFO
XLogP3:2.8
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:157.993471
MonoIsotopic Mass:157.993471
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Formal Charge:0
Complexity:138
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:1
Conformer Sampling RMSD:0.4
CID Conformer Count:6

Safety and Handling

【Hazard Codes】
C:Corrosive
【Risk Statements】
R34
【Safety Statements 】
S26;S28
【HazardClass】
8
【Hazard Note】

Corrosive/Lachrymatory

【PackingGroup 】
II
【Sensitive】
Lachrymatory
【Transport】
250kgs
【Disposal Methods】
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Reaction of 2-fluorobenzoic acid with thionyl chloride
U.S. Exports

(1977) No Data
(1979) No Data
U.S. Imports

(1977) 4.00X10+6 GRAMS (PRINCPL CUSTMS DISTS)
(1978) 5.00X10+6 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production

(1977) No Data
(1979) No Data
Consumption Patterns

Essentially 100% as a chemical intermediate
【Usage】

Chemical intermediate for flunitrazepam, a hypnotic drug.

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