4-Isothiocyanatobenzonitrile

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Names

[ CAS No. ]:
2719-32-6

[ Name ]:
4-Isothiocyanatobenzonitrile

[Synonym ]:
4-isothiocyanato-benzonitrile
p-Cyanophenyl isothiocyanante
4-isothiocyanatobenzenecarbonitrile
4-Isothiocyanatobenzenenitrile
MFCD00041085
4-Isothiocyanatobenzonitrile
Benzonitrile, 4-isothiocyanato-
4-Cyanophenyl isothiocyanate
EINECS 220-323-2
Benzonitrile,4-isothiocyanato
p-Cyanophenyl isothiocyanate

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
314.7±25.0 °C at 760 mmHg

[ Melting Point ]:
119-123 °C(lit.)

[ Molecular Formula ]:
C8H4N2S

[ Molecular Weight ]:
160.196

[ Flash Point ]:
144.1±23.2 °C

[ Exact Mass ]:
160.009521

[ PSA ]:
68.24000

[ LogP ]:
3.18

[ Vapour Pressure ]:
0.0±0.7 mmHg at 25°C

[ Index of Refraction ]:
1.604

[ Storage condition ]:
Keep Cold

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8479500
CHEMICAL NAME :
Isothiocyanic acid, p-cyanophenyl ester
CAS REGISTRY NUMBER :
2719-32-6
BEILSTEIN REFERENCE NO. :
2802621
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H4-N2-S
MOLECULAR WEIGHT :
160.20
WISWESSER LINE NOTATION :
SCNR DCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
24 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#07920

Safety Information

[ Symbol ]:

GHS05

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H314

[ Precautionary Statements ]:
P280-P305 + P351 + P338-P310

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges

[ Hazard Codes ]:
C: Corrosive;

[ Risk Phrases ]:
R34

[ Safety Phrases ]:
S26-S27-S36/37/39-S45

[ RIDADR ]:
UN 2811 6.1/PG 3

[ WGK Germany ]:
3

[ RTECS ]:
NX8479500

[ Packaging Group ]:
III

[ Hazard Class ]:
8

[ HS Code ]:
2930909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Thiophosgene
  • 4-Aminobenzonitrile
  • triethylamine (4-cyanophenyl)carbamodithioate
  • ((4-cyanophenyl)amino)phenoxymethane-1-thione
  • Carbon disulphide
  • Perchloromethyl mercaptan
  • Triphosgene

DownStream

  • 4-cyanophenylthiourea
  • 1-(4-cyanophenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea

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%

Related Compounds

  • 3-bromo-4-isothiocyanatobenzonitrile
  • 2-Chloro-4-isothiocyanatobenzonitrile
  • 4-Chloro-2-cyanophenylisothiocyanate
  • 4-chlorooxolan-3-ol,formic acid
  • 4-Amino-1,2-dithiolane-4-carboxylic acid
  • 4-Amino-2-chloro-5-(1H-tetrazol-5-yl)benzenesulfonamide
  • 3-(3-Acetylaminophenyl)picolinic acid
  • 6-(3-Acetylaminophenyl)picolinic acid
  • 3-(3-Methoxycarbonylphenyl)picolinic acid
  • 4-(3-Methoxycarbonylphenyl)picolinic acid
  • 6-(3-Methoxycarbonylphenyl)picolinic acid
  • Ethyl 2-[(1-cyclohexyl-4-formyl-3-methyl-1H-pyrazol-5-yl)thio]acetate
  • 3-(4-Methoxycarbonylphenyl)picolinic acid
  • 4-(4-Ethoxy-2-methylphenyl)picolinic acid
  • 5-(4-Ethoxy-2-methylphenyl)picolinic acid
  • 6-(4-Chloro-3-cyanophenyl)picolinic acid
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