CAS 103-72-0|Phenyl isothiocyanate
| Common Name | Phenyl isothiocyanate | ||
|---|---|---|---|
| CAS Number | 103-72-0 | Molecular Weight | 135.186 |
| Density | 1.0±0.1 g/cm3 | Boiling Point | 221.0±9.0 °C at 760 mmHg |
| Molecular Formula | C7H5NS | Melting Point | −21 °C(lit.) |
| MSDS | ChineseUSA | Flash Point | 87.8±0.0 °C |
| Symbol | GHS05, GHS06, GHS08 | Signal Word | Danger |
Names
| Name | phenyl isothiocyanate |
|---|---|
| Synonym | More Synonyms |
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 |
| InChIKey | QKFJKGMPGYROCL-UHFFFAOYSA-N |
| SMILES | S=C=Nc1ccccc1 |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents, strong acids. |
Toxicological Information
CHEMICAL IDENTIFICATION |
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)
- 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 |
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% |
Articles50
More Articles| Allyl isothiocyanate induces replication-associated DNA damage response in NSCLC cells and sensitizes to ionizing radiation. Oncotarget 6(7) , 5237-52, (2015) Allyl isothiocyanate (AITC), a constituent of many cruciferous vegetables exhibits significant anticancer activities in many cancer models. Our studies provide novel insights into AITC-induced antican... | |
| Developing structure-activity relationships for the prediction of hepatotoxicity. Chem. Res. Toxicol. 23 , 1215-22, (2010) Drug-induced liver injury is a major issue of concern and has led to the withdrawal of a significant number of marketed drugs. An understanding of structure-activity relationships (SARs) of chemicals ... | |
| A predictive ligand-based Bayesian model for human drug-induced liver injury. Drug Metab. Dispos. 38 , 2302-8, (2010) Drug-induced liver injury (DILI) is one of the most important reasons for drug development failure at both preapproval and postapproval stages. There has been increased interest in developing predicti... |
Synonyms
| Thiocarbanil |
| isothiocyanic acid phenyl ester |
| UNII:0D58F84LSU |
| Benzene, isothiocyanato- |
| MFCD00004798 |
| Edman Reagent |
| Isothiocyanatobenzene |
| Phenyl isothiocyanate |
| EINECS 203-138-1 |
| benzenisothiocyanate |
