Phenyl isothiocyanate

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Names

[ CAS No. ]:
103-72-0

[ Name ]:
Phenyl isothiocyanate

[Synonym ]:
Thiocarbanil
isothiocyanic acid phenyl ester
UNII:0D58F84LSU
Benzene, isothiocyanato-
MFCD00004798
Edman Reagent
Isothiocyanatobenzene
Phenyl isothiocyanate
EINECS 203-138-1
benzenisothiocyanate

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
221.0±9.0 °C at 760 mmHg

[ Melting Point ]:
−21 °C(lit.)

[ Molecular Formula ]:
C₇H₅NS

[ Molecular Weight ]:
135.186

[ Flash Point ]:
87.8±0.0 °C

[ Exact Mass ]:
135.014267

[ PSA ]:
44.45000

[ LogP ]:
3.24

[ Vapour Pressure ]:
0.2±0.4 mmHg at 25°C

[ Index of Refraction ]:
1.571

[ Stability ]:
Stable. Combustible. Incompatible with strong oxidizing agents, strong acids.

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NX9275000

CHEMICAL NAME :: Isothiocyanic acid, phenyl ester

CAS REGISTRY NUMBER :: 103-72-0

BEILSTEIN REFERENCE NO. :: 0471392

LAST UPDATED :: 199710

DATA ITEMS CITED :: 11

MOLECULAR FORMULA :: C7-H5-N-S

MOLECULAR WEIGHT :: 135.19

WISWESSER LINE NOTATION :: SCNR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 150 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 87 mg/kg

TOXIC EFFECTS :: Kidney, Ureter, Bladder - urine volume increased

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

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

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 250 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 225 mg/kg

SEX/DURATION :: female 6-14 day(s) after conception

TOXIC EFFECTS :: Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - eye/ear Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Subcutaneous

DOSE :: 225 mg/kg

SEX/DURATION :: female 6-14 day(s) after conception

TOXIC EFFECTS :: Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

TYPE OF TEST :: Mutation test systems - not otherwise specified

MUTATION DATA

TEST SYSTEM :: Mammal - species unspecified

DOSE/DURATION :: 800 ug/L

REFERENCE :: MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 300,111,1993 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83829 No. of Facilities: 21 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 166 (estimated)

Safety Information

[ Symbol ]:

GHS05, GHS06, GHS08

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H301-H314-H317-H334

[ Precautionary Statements ]:
P261-P280-P301 + P310-P305 + P351 + P338-P310

[ Personal Protective Equipment ]:
Faceshields;full-face respirator (US);Gloves;Goggles;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
T:Toxic;N:Dangerousfortheenvironment;

[ Risk Phrases ]:
R23/24/25;R34;R42/43;R63

[ Safety Phrases ]:
S9-S16-S29-S33-S60-S61-S62-S36-S26-S23-S45-S36/37/39

[ RIDADR ]:
UN 1993 3/PG 2

[ WGK Germany ]:
3

[ RTECS ]:
NX9275000

[ Packaging Group ]:
II

[ Hazard Class ]:
6.1

[ HS Code ]:
2930909090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

Carbon disulphide
Thiophosgene
PhNHCSS-*Et3NH+
Alpha-Chlorobenzaldoxime
Thiocarbanilide
Carbamodithioic acid,N-phenyl-, ammonium salt (1:1)
Benzanilide
Trifluoroacetanilide
Formamide, N-phenyl-

DownStream

1-[[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]amino]-3-phenylthiourea
1-[[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]amino]-3-phenylthiourea
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
(4-FORMYL-2-METHOXY-PHENOXY)-ACETONITRILE
1-phenyl-3-tetradecylthiourea
N-phenyl-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
N-(1,3-benzothiazol-2-yl)-4-chloro-1,3-benzothiazol-2-amine
3-[(2-chloroindolo[2,3-b]quinoxalin-6-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
3-phenylpyrido[1,2-a][1,3,5]triazine-2,4-dithione

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%

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