Allyl isothiocyanate

Modify Date: 2024-01-02 18:05:52

Allyl isothiocyanate Structure
Allyl isothiocyanate structure
Common Name Allyl isothiocyanate
CAS Number 57-06-7 Molecular Weight 99.154
Density 0.9±0.1 g/cm3 Boiling Point 151.9±9.0 °C at 760 mmHg
Molecular Formula C4H5NS Melting Point -80 °C
MSDS Chinese USA Flash Point 36.3±26.5 °C
Symbol GHS02 GHS06 GHS08 GHS09
GHS02, GHS06, GHS08, GHS09
Signal Word Danger

 Names

Name allyl isothiocyanate
Synonym More Synonyms

 Chemical & Physical Properties

Density 0.9±0.1 g/cm3
Boiling Point 151.9±9.0 °C at 760 mmHg
Melting Point -80 °C
Molecular Formula C4H5NS
Molecular Weight 99.154
Flash Point 36.3±26.5 °C
Exact Mass 99.014267
PSA 44.45000
LogP 1.77
Vapour Pressure 4.6±0.3 mmHg at 25°C
Index of Refraction 1.485
Stability Stable. Combustible. Incompatible with oxidizing agents, acids, water, alcohols, strong bases, amines. Darkens on aging.
Water Solubility 2 g/L (20 ºC)

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8225000
CHEMICAL NAME :
Isothiocyanic acid, allyl ester
CAS REGISTRY NUMBER :
57-06-7
BEILSTEIN REFERENCE NO. :
0773748
LAST UPDATED :
199706
DATA ITEMS CITED :
36
MOLECULAR FORMULA :
C4-H5-N-S
MOLECULAR WEIGHT :
99.16
WISWESSER LINE NOTATION :
SCN2U1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
112 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes Gastrointestinal - other changes
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
80 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 - rat
DOSE/DURATION :
92 mg/kg
TOXIC EFFECTS :
Behavioral - coma Skin and Appendages - dermatitis, other (after systemic exposure)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
308 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4 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 :
80 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
88 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
12 mg/kg
TOXIC EFFECTS :
Behavioral - muscle contraction or spasticity Lungs, Thorax, or Respiration - other changes Nutritional and Gross Metabolic - body temperature decrease
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5600 mg/kg/14D-C
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
300 mg/kg/3D-I
TOXIC EFFECTS :
Liver - changes in liver weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - hepatic microsomal mixed oxidase (dealkylation, hydroxylation, etc.)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
700 mg/kg/14D-C
TOXIC EFFECTS :
Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
12875 mg/kg/2Y-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Kidney, Ureter, Bladder - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
12 gm/kg/12W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - increased incidence of tumors in susceptible strains Tumorigenic - facilitates action of known carcinogen
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
100 mg/kg
SEX/DURATION :
female 8-9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
200 mg/kg
SEX/DURATION :
female 8-9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
TYPE OF TEST :
Sex chromosome loss and nondisjunction

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 *** REVIEWS *** IARC Cancer Review:Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 36,55,1985 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 36,55,1985 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 26,225,1974 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-RUSSIA:TWA 0.3 mg/m3;STEL 0.6 mg/m3 JAN 1993

 Safety Information

Symbol GHS02 GHS06 GHS08 GHS09
GHS02, GHS06, GHS08, GHS09
Signal Word Danger
Hazard Statements H226-H301 + H331-H310-H315-H317-H319-H334-H410
Precautionary Statements P261-P273-P280-P301 + P310-P302 + P350-P305 + P351 + P338
Personal Protective Equipment Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes T:Toxic
Risk Phrases R10;R23/24/25;R36/37/38;R43;R50/53
Safety Phrases S26-S36/37-S45-S60-S61-S36/37/39-S28B-S24-S16-S23
RIDADR UN 1545 6.1/PG 2
WGK Germany 3
RTECS NX8225000
Packaging Group II
Hazard Class 6.1
HS Code 29309070

 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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 Synonyms

FEMA 2034
Redskin
AITK
3-isothiocyanatoprop-1-ene
carbospol
senfoel
Allyl isothiocyanate
Allylsenfoel
1-Propene, 3-isothiocyanato-
EINECS 200-309-2
MFCD00004822
Allylsenevol
femano.2034
3-Isothiocyanato-1-propene