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Substance Name: 4-Bromophenylisothiocyanate
RN: 1985-12-2
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H4-Br-N-S

Molecular Weight

  • 214.086
 
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Names and Synonyms

Name of Substance

  • 4-Bromophenylisothiocyanate

Synonyms

  • 4-12-00-01519 (Beilstein Handbook Reference)
  • 4-Bromophenyl isothiocyanate
  • AI3-16039
  • BRN 0878549
  • Bromobenzene-4-isothiocyanate
  • NSC 72012
  • p-Bromophenyl isothiocyanate
  • p-Bromophenylisothiocyanate
  • Trichofytocid

Systematic Names

  • Benzene, 1-bromo-4-isothiocyanato-
  • Isothiocyanic acid, p-bromophenyl ester

Registry Numbers

CAS Registry Number

  • 1985-12-2

System Generated Number

  • 0001985122

Structure Descriptors

InChI

1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChIKey

XQACWEBGSZBLRG-UHFFFAOYSA-N

Smiles

c1(ccc(Br)cc1)N=C=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 100mg/kg (100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.
rat LD50 oral 400mg/kg (400mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

BEHAVIORAL: TREMOR

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
Food and Cosmetics Toxicology. Vol. 5, Pg. 741, 1967.
rat LDLo intraperitoneal 100mg/kg (100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 558, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 60-61 deg C   EXP
log P (octanol-water) 4.03 (none)   EXP
Water Solubility 1.16E+05 mg/L 25 EXP
Vapor Pressure 4.11E-03 mm Hg 25 EST
Henry's Law Constant 3.11E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.35E-12 cm3/molecule-sec 25 EST

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