104-12-1

Name 4-Chlorophenyl isocyanate
CAS 104-12-1
EINECS(EC#) 203-176-9
Molecular Formula C7H4ClNO
MDL Number MFCD00002024
Molecular Weight 153.57
MOL File 104-12-1.mol
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Chemical Properties

Appearance white to yellow crystalline solid
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
Odor sharp irritating odor
Water Solubility  DECOMPOSES
Sensitive  Moisture Sensitive/Lachrymatory
BRN  386235
Henry's Law Constant 5.7×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI 1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey ADAKRBAJFHTIEW-UHFFFAOYSA-N
SMILES Clc1ccc(cc1)N=C=O
LogP 3.12 at 22℃
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)
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Safety Data

Symbol(GHS)  Corrosion (GHS05)Skull and Crossbones (GHS06)Health Hazard (GHS08)Environment (GHS09)
GHS05,GHS06,GHS08,GHS09
Signal word  Danger
Hazard statements  H301-H315-H318-H330-H334-H335-H410
Precautionary statements  P260-P273-P280-P302+P352-P304+P340+P310-P305+P351+P338
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
F  10-19-21
Hazard Note  Toxic/Corrosive/Lachrymatory/Moisture Sensitive
TSCA  Yes
REACH Registrations Active
HazardClass  6.1
PackingGroup  II
HS Code  29291090
Storage Class 6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials
Hazard Classifications Acute Tox. 2 Inhalation
Acute Tox. 3 Oral
Aquatic Acute 1
Aquatic Chronic 1
Eye Dam. 1
Resp. Sens. 1
Skin Irrit. 2
STOT SE 3
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)
Toxicity
mammal (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.

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