4-Chlorophenyl isocyanate

4-Chlorophenyl isocyanate Basic information
Product Name:4-Chlorophenyl isocyanate
Synonyms:1-chloro-4-isocyanato-benzen;1-Chloro-4-isocyanatobenzene;1-Chloro-4-isocyanato-benzene;4-chloroisocyanatobenzene;4-Chloro-iso-cyanatobenzene;4-Chlorphenylisocyanate;benzene,1-chloro-4-isocyanato;Phenylisocyanate,4-chloro-
CAS:104-12-1
MF:C7H4ClNO
MW:153.57
EINECS:203-176-9
Product Categories:organic chemical;Building Blocks;Chemical Synthesis;Isocyanates;Nitrogen Compounds;Organic Building Blocks
Mol File:104-12-1.mol
4-Chlorophenyl isocyanate Structure
4-Chlorophenyl isocyanate Chemical Properties
Melting point 26-29 °C (lit.)
Boiling point 203-204 °C (lit.)
density 1.2 g/mL at 25 °C (lit.)
vapor pressure 30Pa at 20℃
refractive index n20/D 1.5618(lit.)
Fp >230 °F
storage temp. 2-8°C
solubility Chloroform (Slightly)
form Crystalline Solid
color White to yellow
Odorsharp irritating odor
Water Solubility DECOMPOSES
Sensitive Moisture Sensitive/Lachrymatory
BRN 386235
LogP3.12 at 22℃
CAS DataBase Reference104-12-1(CAS DataBase Reference)
NIST Chemistry ReferenceBenzene, 1-chloro-4-isocyanato-(104-12-1)
EPA Substance Registry Systemp-Chlorophenyl isocyanate (104-12-1)
Safety Information
Hazard Codes T+,T,C
Risk Statements 25-26-37/38-41-42-52/53
Safety Statements 23-26-28-36/37/39-45-61-38-37/39-28A-22
RIDADR UN 2811 6.1/PG 2
WGK Germany 3
RTECS NQ8575000
10-19-21
Hazard Note Toxic/Corrosive/Lachrymatory/Moisture Sensitive
TSCA Yes
HazardClass 6.1
PackingGroup II
HS Code 29291090
Hazardous Substances Data104-12-1(Hazardous Substances Data)
Toxicitymammal (species unspecified),LC50,inhalation,53mg/m3 (53mg/m3),Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 11(4), Pg. 23, 1967.
MSDS Information
ProviderLanguage
4-Chlorophenyl isocyanate English
SigmaAldrich English
ACROS English
ALFA English
4-Chlorophenyl isocyanate Usage And Synthesis
Chemical Propertieswhite to yellow crystalline solid
Uses4-Chlorophenyl isocyanate is used in the preparation of isothiocyanates. Aryl isocyanates undergo [2+2] cycloaddition reactions with dihydrofuran to give bicyclic ?-lactams in high yield.
Uses4-Chlorophenyl isocyanate was used in the preparation of isothiocyanates.
Synthesis Reference(s)The Journal of Organic Chemistry, 34, p. 3200, 1969 DOI: 10.1021/jo01262a089
General DescriptionColorless to yellow liquid or crystals. Used as an intermediate in pesticide and pharmaceutical manufacture.
Reactivity ProfileIsocyanates and thioisocyanates are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
Safety ProfilePoison by ingestion and inhalation. Unspecified human systemic effects. A severe eye and moderate skin irritant. A flammable liquid when exposed to heat or flame. Dangerous, can explode on distillation. When heated to decomposition it emits toxic fumes of Cl-, CN-, and NOx.
Purification MethodsPurify the isocyanate by recrystallisation from pet ether (b 30-40o) or better by fractional distillation. TOXIC irritant. [Beilstein 12 H 616, 12 III 1376, 12 IV 1213.]
BENZOYL ISOCYANATE 4-CHLORO-2-NITROPHENYL ISOCYANATE 2,4,6-TRICHLOROPHENYL ISOCYANATE ISOTHIOCYANATE, POLYMER-BOUND, 200-400 Benzyl isocyanate Propyl isocyanate Phenyl isocyanate Chlorophenyl 4-CHLORO-2-METHYLPHENYL ISOCYANATE ISOCYANATE 1,3-Bis(isocyanatomethyl)benzene 4-Chlorophenyl isocyanate 2,4-Dichlorophenyl isocyanate 4-CHLORO-3-NITROPHENYL ISOCYANATE Chlorobenzene 3,5-Dichlorophenyl isocyanate 4-Chloro-3-(trifluoromethyl)phenyl isocyanate Chlorosulfonyl isocyanate

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