CAS 2257-09-2|Phenylethyl isothiocyanate
Introduction：Basic information about CAS 2257-09-2|Phenylethyl isothiocyanate, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Phenylethyl isothiocyanate | ||
|---|---|---|---|
| CAS Number | 2257-09-2 | Molecular Weight | 163.23900 |
| Density | 1.094 g/mL at 25 °C(lit.) | Boiling Point | 75 °C0.25 mm Hg |
| Molecular Formula | C9H9NS | Melting Point | / |
| MSDS | ChineseUSA | Flash Point | >230 °F |
| Symbol | GHS07, GHS08 | Signal Word | Danger |
Names
| Name | phenethyl isothiocyanate |
|---|---|
| Synonym | More Synonyms |
Phenylethyl isothiocyanate BiologicalActivity
| Description | 2-Phenylethyl isothiocyanate is a potent antifungal agent. 2-Phenylethyl isothiocyanate significantly inhibited spore germination and mycelial growth of Alternaria alternata, with a MIC (minimum inhibitory concentration) of 1.22 mM. The antifungal effect of 2-Phenylethyl isothiocyanate against Alternaria alternata might be via reduction in toxin content and breakdown of cell membrane integrity[1][2]. |
|---|---|
| Related Catalog | Research Areas >>InfectionSignaling Pathways >>Anti-infection >>Fungal |
| References | [1]. B. J. Smith, et al. In vitro inhibition of soil microorganisms by 2-phenylethyl isothiocyanate. Plant Pathology. 4 October 2002;51(5):585-593. [2]. Zhang M, et al. 2-Phenylethyl Isothiocyanate Exerts Antifungal Activity against Alternaria alternata by Affecting Membrane Integrity and Mycotoxin Production. Toxins (Basel). 2020 Feb 15;12(2):124. |
Chemical & Physical Properties
| Density | 1.094 g/mL at 25 °C(lit.) |
|---|---|
| Boiling Point | 75 °C0.25 mm Hg |
| Molecular Formula | C9H9NS |
| Molecular Weight | 163.23900 |
| Flash Point | >230 °F |
| Exact Mass | 163.04600 |
| PSA | 44.45000 |
| LogP | 2.33190 |
| Vapour Pressure | 0.0427mmHg at 25°C |
| Index of Refraction | n20/D 1.5888(lit.) |
| InChIKey | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
| SMILES | S=C=NCCc1ccccc1 |
| Water Solubility | insoluble |
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 :
- 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 :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 700 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 :
- 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 :
- 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 :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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
- 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
Safety Information
| Symbol | GHS07, GHS08 |
|---|---|
| Signal Word | Danger |
| Hazard Statements | H302 + H312 + H332-H315-H317-H319-H334-H335 |
| Precautionary Statements | P261-P280-P305 + P351 + P338-P342 + P311 |
| Personal Protective Equipment | Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter |
| Hazard Codes | Xn:Harmful; |
| Risk Phrases | R20/21/22 |
| Safety Phrases | S23-S26-S36-S36/37 |
| RIDADR | UN 2206 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | NX9115000 |
| Packaging Group | III |
| Hazard Class | 8 |
| 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% |
Articles44
More Articles| Phenethyl isothiocyanate, a naturally occurring phytochemical, is an antagonist of the aryl hydrocarbon receptor. Mol. Nutr. Food. Res. 56(3) , 425-34, (2012) The aryl hydrocarbon (Ah) receptor is a ligand-activated transcription factor that is activated by many carcinogens, and its target gene products play a major role in tumour development, so that antag... | |
| Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2). J. Med. Chem. 51 , 3275-87, (2008) The chemical space of registered oral drugs was explored for inhibitors of the human multidrug-resistance associated protein 2 (MRP2; ABCC2), using a data set of 191 structurally diverse drugs and dru... | |
| In vitro metabolic conversion of the organic breakdown products of glucosinolate to goitrogenic thiocyanate anion. J. Sci. Food Agric. 95 , 2244-51, (2015) Glucosinolates are abundant in Brassicaceae vegetables, and they are degraded into various organic breakdown products (BPs) (R-CN, -NCS and -SCN) by myrosinase when plant tissues are damaged. This stu... |
Synonyms
| PhCH2CH2NCS |
| Phenylethyl isothiocyanate |
| 2-Phenylethyl Isothiocyanate |
| EINECS 218-855-5 |
| PEITC |
| Isothiocyanic Acid 2-Phenylethyl Ester |
| Phenylaethylsenfoel |
| Phenethyl mustard oil |
| MFCD00004821 |
| Phenethyl Isothiocyanate |
| 2-phenylethyl-ITC |
| 2-isothiocyanatoethylbenzene |
