4-bromophenyl isothiocyanate

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Names

[ CAS No. ]:
1985-12-2

[ Name ]:
4-bromophenyl isothiocyanate

[Synonym ]:
MFCD00004808
4-bromophenyl isothiocyanate
1-bromo-4-isothiocyanato-benzene
para-bromophenyl isothiocyanate
1-bromo-4-thiocyanato-benzene
1-Bromo-4-isothiocyanatobenzene
Benzene,1-bromo-4-isothiocyanato
Benzene, 1-bromo-4-isothiocyanato-
p-Bromophenyl isothiocyanate
ISOTHIOCYANIC ACID,p-BROMOPHENYL ESTER
Trichofytocid
Isothiocyanic Acid 4-Bromophenyl Ester
Bromobenzene-4-isothiocyanate

Chemical & Physical Properties

[ Density]:
1.5±0.1 g/cm3

[ Boiling Point ]:
280.1±23.0 °C at 760 mmHg

[ Melting Point ]:
56-58 °C(lit.)

[ Molecular Formula ]:
C7H4BrNS

[ Molecular Weight ]:
214.082

[ Flash Point ]:
123.2±22.6 °C

[ Exact Mass ]:
212.924774

[ PSA ]:
44.45000

[ LogP ]:
4.03

[ Vapour Pressure ]:
0.0±0.6 mmHg at 25°C

[ Index of Refraction ]:
1.622

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8400000
CHEMICAL NAME :
Isothiocyanic acid, p-bromophenyl ester
CAS REGISTRY NUMBER :
1985-12-2
BEILSTEIN REFERENCE NO. :
0878549
LAST UPDATED :
199612
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C7-H4-Br-N-S
MOLECULAR WEIGHT :
214.09
WISWESSER LINE NOTATION :
SCNR DE

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - muscle weakness Gastrointestinal - ulceration or bleeding from stomach
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 5,741,1967
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 19,558,1969
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 21,121,1971

Safety Information

[ Symbol ]:

GHS07, GHS08

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H302 + H312 + H332-H315-H319-H334-H335

[ Precautionary Statements ]:
P261-P280-P305 + P351 + P338-P342 + P311

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Faceshields;Gloves

[ Hazard Codes ]:
Xn,Xi,C

[ Risk Phrases ]:
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R36/37/38:Irritating to eyes, respiratory system and skin . R42:May cause sensitization by inhalation.

[ Safety Phrases ]:
S22-S26-S36/37-S45

[ RIDADR ]:
2811

[ WGK Germany ]:
3

[ RTECS ]:
NX8400000

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1

[ HS Code ]:
2930909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Thiophosgene
  • 4-Bromoaniline
  • 4-BROMO-ALPHA-CHLOROBENZALDOXIME
  • Carbon disulphide
  • o-phenyl (4-bromophenyl)carbamothioate
  • Phenyl chlorothionocarbonate
  • Itaconic acid
  • Potassium thiocyanate

DownStream

  • 6-Bromo-2-methylbenzo[d]thiazole
  • 5-amino-6-(4-bromoanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-one
  • 1-(4-bromophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
  • 8-(4-bromophenyl)-1H,4H,8H-pyrazolo<3,4-d><1,2,4>triazolo<1,5-a>pyrimidin-4-one
  • Ethanethioamide,N-(4-bromophenyl)-
  • Thiourea,N,N'-bis(4-bromophenyl)-
  • N-(4-bromophenyl)-1,1-dichloromethanimine
  • 6-Bromo-2-chlorobenzothiazole
  • N-(4-Bromophenyl)-1-pyrazolidinecarbothioamide
  • 3-(4-BROMOPHENYL)-2-THIOXO-2,3-DIHYDROQUINAZOLIN-4(1H)-ONE

Customs

[ HS Code ]: 2930909090

[ Summary ]:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

Articles

Effect of thiol blocking agents on the binding of T3 and T4 in rat liver nuclear extract.

Acta Endocrinol. 98(1) , 68-72, (1981)

Liver nuclei bind thyroid hormones (T3 and T4) with different binding affinities. In out studies it was estimated that the apparent association constant (Ka) in the liver nuclei for T3 was 8.8 X 10(10...

Selective and reversible inhibition of heart sarcolemmal (Na+ + K+)-ATPase by p-bromophenyl isothiocyanate. Evidence for a sulfhydryl group in the ATP-binding site of the enzyme.

Gen. Physiol. Biophys. 2(6) , 447-56, (1983)

Isothiocyanates are potent modifiers of thiol groups, and they have been successfully applied in studying the active site structure of renal (Na+ + K+)-ATPase. However, very little has been known on i...

1-Aryl(glycofurano)imidazolidine-2-thiones derived from new 2-(alkylamino)-2-deoxyheptoses having d-glycero- d-galacto and d-glycero-d-talo configurations. Galbis Perez JA, et al.

Carbohydr. Res. 131(1) , 71-82, (1984)


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Related Compounds

  • 2-fluoro-4-bromophenyl isothiocyanate
  • (4-BROMOPHENYL)(2,2,2-TRIFLUOROETHYL)SULFANE
  • (4-Bromophenyl)[(2H5)phenyl]methanol
  • (4-bromophenyl)-(4-methoxy-3-methylphenyl)methanone
  • (4-Bromophenyl)(cyclobutyl)acetic acid
  • (4-Bromophenyl)(diethoxy)methylsilane
  • 4-(Difluoromethyl)-5-hydroxypicolinoyl chloride
  • 4-(Difluoromethyl)-6-fluoropyridine-3-sulfonamide
  • 4-(Difluoromethyl)-3-methoxy-5-(trifluoromethyl)pyridin-2-ol
  • 4-(Difluoromethoxy)-3-fluorobenzenesulfonamide
  • 2-(4-(Difluoromethyl)-2-hydroxy-6-methoxypyridin-3-yl)acetic acid
  • 4-(Difluoromethyl)-6-iodo-5-nitropicolinoyl chloride
  • 4-(Difluoromethyl)-6-iodo-2-methylpyridine-3-sulfonamide
  • 2-(4-(Difluoromethyl)-2,5-diiodopyridin-3-yl)acetic acid
  • 4-(Difluoromethyl)-2-iodo-6-methoxynicotinic acid
  • 4-(Difluoromethyl)-6-methoxy-5-methylpyridine-2-sulfonamide