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104-12-1

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Identification

Name
4-Chlorophenyl isocyanate
CAS
104-12-1
Synonyms
4-CHLOROPHENYL ISOCYANATE
4-ISOCYANATO CHLOROBENZENE
ISOCYANIC ACID 4-CHLOROPHENYL ESTER
PARA CHLOROPHENYL ISOCYANATE
P-CHLOROPHENYL ISOCYANATE
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
benzene,1-chloro-4-isocyanato-
chlorophenylisocyanate
chlorophenylisocyanate(non-specificname)
isoacyanicacid,p-chlorophenylester
Isocyanic acid, p-chlorophenyl ester
isocyanicacid,p-chlorophenylester
p-Chlorfenylisokyanat
p-chlorfenylisokyanat(czech)
EINECS(EC#)
203-176-9
Molecular Formula
C7H4ClNO
MDL Number
MFCD00002024
Molecular Weight
153.57
MOL File
104-12-1.mol

Chemical Properties

Appearance
white to yellow crystalline solid
Melting point 
26-29 °C (lit.)
mp 
26-29 °C(lit.)

Boiling point 
203-204 °C (lit.)
bp 
203-204 °C(lit.)

density 
1.2 g/mL at 25 °C(lit.)

refractive index 
n20/D 1.5618(lit.)

Fp 
>230 °F

storage temp. 
2-8°C

form 
Crystalline Solid
color 
White to yellow
Water Solubility 
DECOMPOSES
Sensitive 
Moisture Sensitive/Lachrymatory
BRN 
386235
CAS DataBase Reference
104-12-1(CAS DataBase Reference)
NIST Chemistry Reference
Benzene, 1-chloro-4-isocyanato-(104-12-1)
EPA Substance Registry System
104-12-1(EPA Substance)

Safety Data

Hazard Codes 
T+,T,C
Risk Statements 
R25:Toxic if swallowed.
R26:Very Toxic by inhalation.
R37/38:Irritating to respiratory system and skin .
R41:Risk of serious damage to eyes.
R42:May cause sensitization by inhalation.
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
Safety Statements 
S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S38:In case of insufficient ventilation, wear suitable respiratory equipment .
S37/39:Wear suitable gloves and eye/face protection .
S22:Do not breathe dust .
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
Safety Profile
Poison 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.
Hazardous Substances Data
104-12-1(Hazardous Substances Data)

Raw materials And Preparation Products

Raw materials
PHOSGENE-->4-Chloroaniline
Preparation Products
Diflubenzuron

Hazard Information

General Description
Colorless to yellow liquid or crystals. Used as an intermediate in pesticide and pharmaceutical manufacture.
Reactivity Profile
Isocyanates 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)].
Chemical Properties
white to yellow crystalline solid
Uses
4-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.
Synthesis Reference(s)
The Journal of Organic Chemistry, 34, p. 3200, 1969 DOI: 10.1021/jo01262a089
Purification Methods
Purify 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.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

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