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Home > Products > Pharmaceuticals & Life Science > Pharmaceutical Intermediates > 2-Phenylethyl isothiocyanate
2-Phenylethyl isothiocyanate structure, CAS 2257-09-2

2-Phenylethyl isothiocyanate

CAS Number2257-09-2

SynonymsPhenylethyl 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

Molecular FormulaC6H5CH2CH2NCS

Molecular Weight163.24

Purity96%

Density1.094 g/mL at 25 °C(lit.)

Boiling Point139-140 °C/11 mmHg (lit.)

Melting Point

Flash Point

AppearanceColorless to light yellow liquid

EINECS218-855-5

MSDSChineseEnglish

Symbol8

Signal WordWarning

Cat. No.: 2A-9003499 Purity: 96%
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Quality Control of [ 2257-09-2 ] Purity: 96% SDS Specification MoL

COA NMR CNMR HPLC LC-MS
Chemical & Physical Properties
CAS Number2257-09-2
Catalog No.2A-9003499
Chinese Name异硫氰酸-2-苯乙酯
SynonymsPhenylethyl 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
Molecular FormulaC6H5CH2CH2NCS
Molecular Weight163.24
Purity96
Density1.094 g/mL at 25 °C(lit.)
Boiling Point139-140 °C/11 mmHg (lit.)
AppearanceColorless to light yellow liquid
Water Solubilityinsoluble
Storage ConditionThe warehouse is ventilated and dried at low tempe
PackagingIII
ApplicationPhenethyl isothiocyanate is an effective antifungal agent. 2-Phenylethyl isothiocyanate significantly inhibited spore germination and mycelial growth of Alternaria, with an MIC (minimum inhibitory con
EINECS218-855-5
HTC2930909090
UN(IATA)UN 2206 6.1/PG 3
PubChem ID24901970
MDL NumberMFCD00004821
SMILESS=C=NCCc1ccccc1
InChI1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI KeyIZJDOKYDEWTZSO-UHFFFAOYSA-N
Beilstein/REAXYS2084162
NACRES CodeNA.21
UNSPSC12164502
Hazard Symbols8
Risk CodesR20/21/22
Safety DescriptionS36/37
MSDSmsds/3499_1_2257_09_2.pdf
Bioactivity2-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 >> Infection Signaling 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
Use ofProperties Articles44 Name phenethyl isothiocyanate Synonym More Synonyms Phenylethyl isothiocyanate Biological Activity Related Catalog Research Areas >> Infection Signaling 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 Molecular Formula C9H9NS Exact Mass 163.04600 PSA 44.45000 LogP 2.33190 InChIKey IZJDOKYDEWTZSO-UHFFFAOYSA-N Water Solubility insoluble
Tax Rebate13.0%
SupervisionNone. MFN tariff: 6.5%. Ordinary tariff: 30.0%
Transport InfoShipping Name: UN
MSDS Transport InfoModule 14. Shipping information 14.1 UN dangerous goods number European Land Transport Danger Regulations: 2206 International Maritime Danger Regulations: 2206 International Air Transport Danger Regulations: 2206 14.2 United Nations shipping name European Land Transport Dangerous Regulations: ISOCYANATE SOLUTION, TOXIC, N.O.S. (Phenethyl isothiocyanate) IMDG Code: ISOCYANATE SOLUTION, TOXIC, N.O.S. (Phenethyl isothiocyanate) International air transport hazard regulations: Isocyanate solution, toxic, n.o.s. (Phenethyl isothiocyanate) 14.3 Transport hazard categories European Land Transport Danger Regulations: 6.1 International Maritime Transport Danger Regulations: 6.1 International Air Transport Danger Regulations: 6.1 14.4 Package group European Land Transport Danger Regulations: III International Maritime Transport Danger Regulations: III International Air Transport Danger Regulations: III 14.5 Environmental hazards European Land Transport Danger Regulations: No International Maritime Danger Regulations International Air Transport Danger Regulations: No Marine pollutants (yes/no): No 14.6 Special reminder to users No data available
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