3-Chloro-4-fluorophenyl Isocyanate - CAS 50529-33-4

Catalog:	BB027097
Product Name:	3-Chloro-4-fluorophenyl Isocyanate
CAS:	50529-33-4
Synonyms:	2-chloro-1-fluoro-4-isocyanatobenzene; 2-chloro-1-fluoro-4-isocyanatobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-chloro-1-fluoro-4-isocyanatobenzene
Description:	3-Chloro-4-fluorophenyl Isocyanate was used in bicycloalkyl urea MCH receptor antagonists preparation as oral antiobesity drugs.
Molecular Weight:	171.56
Molecular Formula:	C7H3ClFNO
Canonical SMILES:	C1=CC(=C(C=C1N=C=O)Cl)F
InChI:	InChI=1S/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChI Key:	XVIPJBUXMFLHSI-UHFFFAOYSA-N
Boiling Point:	44 °C (17 torr)
Density:	1.377 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00037037
LogP:	2.44640

Publication Number	Title	Priority Date
WO-2021127356-A1	Substituted Bicyclic and Tricyclic Ureas and Amides, Analogues Thereof, and Methods Using Same	20191220
CN-110759900-A	Preparation method and application of thiophene compound	20191025
CN-110759900-B	Preparation method and application of thiophene compound	20191025
WO-2021069705-A1	Isoindolinone compounds	20191009
US-2020397797-A1	Heterocyclic compounds	20190606

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Related Functional Groups

Nitrogen Compounds

[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile

GHS Hazard Statement:	H302 (90.48%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.9887196
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.9887196
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5