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Substance Name: 4-Chlorophenyl isocyanate
RN: 104-12-1
UNII: W46XL60WI8
InChIKey: ADAKRBAJFHTIEW-UHFFFAOYSA-N

Classification Codes

  • Human Data
  • Skin / Eye Irritant

Molecular Formula

  • C7-H4-Cl-N-O

Molecular Weight

  • 153.568
 
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Names and Synonyms

Name of Substance

  • 4-Chlorophenyl isocyanate
  • Chlorophenyl isocyanate

Synonyms

  • 1-Chloro-4-isocyanatobenzene
  • 4-Chloroisocyanatobenzene
  • 4-Chlorophenyl isocyanate
  • Benzene, 1-chloro-4-isocyanato-
  • EC 203-176-9
  • EINECS 203-176-9
  • HSDB 1331
  • NSC 76589
  • p-Chlorfenylisokyanat
  • p-Chlorfenylisokyanat [Czech]
  • p-Chlorophenyl isocyanate
  • para-Chlorophenyl isocyanate
  • PCPI
  • UNII-W46XL60WI8

Systematic Names

  • 4-Chlorophenyl isocyanate
  • Benzene, 1-chloro-4-isocyanato-
  • Isocyanic acid, p-chlorophenyl ester

Superlist Name

  • p-Chlorophenyl isocyanate

Registry Numbers

CAS Registry Number

  • 104-12-1

FDA UNII

  • W46XL60WI8

System Generated Number

  • 0000104121

Structure Descriptors

InChI

1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChIKey

ADAKRBAJFHTIEW-UHFFFAOYSA-N

Smiles

c1(ccc(Cl)cc1)N=C=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
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.
man TCLo inhalation 800ug/m3/1M (0.8mg/m3) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Hygiene and Sanitation Vol. 31(7-9), Pg. 481, 1966.
mouse LC50 inhalation 53mg/m3 (53mg/m3) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: EXCITEMENT

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 31(9), Pg. 108, 1966.
mouse LD50 oral 450mg/kg (450mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 38, 1982.
rabbit LDLo skin 6gm/kg (6000mg/kg)   National Technical Information Service. Vol. OTS0528442,
rabbit LDLo skin 6gm/kg (6000mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
National Technical Information Service. Vol. OTS0528442,
rat LC50 inhalation 113mg/m3/4H (113mg/m3) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

GASTROINTESTINAL: OTHER CHANGES
National Technical Information Service. Vol. OTS0555462,
rat LD skin > 1gm/kg (1000mg/kg)   National Technical Information Service. Vol. OTS0538092,
rat LD50 oral 138mg/kg (138mg/kg) GASTROINTESTINAL: GASTRITIS

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
National Technical Information Service. Vol. OTS0528437,
rat LDLo intraperitoneal 62500ug/kg (62.5mg/kg)   National Technical Information Service. Vol. OTS0538092,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 30 deg C   EXP
Boiling Point 203.5 deg C   EXP
log P (octanol-water) 3.240 (none)   EST
Water Solubility 126 mg/L 25 EST
Henry's Law Constant 1.72E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.50E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.