Basic information
- CAS
542-85-8- Standard SMILES
CCN=C=S- InChIKey
HBNYJWAFDZLWRS-UHFFFAOYSA-N- Molecular formula
- C3H5NS
- Average molar mass
- 87.15 g/mol
- Monoisotopic mass
- 87.01427016
Overview
Ethyl isothiocyanate is an isothiocyanate having an ethyl group attached to the nitrogen. It has a role as an allergen.
Names & identifiers
- Preferred name
- Ethyl isothiocyanate
- IUPAC
- isothiocyanatoethane
- English name
- Ethyl isothiocyanate
- Molecular formula
- C3H5NS
- Molecular weight
- 87.14
Names & synonyms
Ethyl isothiocyanate542-85-8IsothiocyanatoethaneEthane, isothiocyanato-ETHYLISOTHIOCYANATEIsothiocyanic acid, ethyl esterNSC-84212FEMA NO. 4420CHEBI:850983284MJ2T8PDTXSID2060258RefChem:138969
Show more names
Ethyl senfoelethylmustardoilEthyl mustard oilAKOS BBS-00004372ethyl isorhodanideethyl isorhodanateETHYL ISOTHIOCYNATEethyl isothiocyanideethyleisothiocyanate
DTXCID6041632208-831-2MFCD00004820isothiocyanato-ethaneEthyl isothiocyanate, 97%CCRIS 7323EINECS 208-831-2NSC 84212
Database identifiers
- CAS
542-85-8- PubChem CID
- 10966
- DTXSID
DTXSID2060258- ChEMBL
CHEMBL2251727- ChEBI
CHEBI:85098
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 44.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 53.9
Experimental & physicochemical properties
SpringerMaterials PropertiesCoriolis coupling
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.997-1.004
Solubility
Very slightly soluble in water; freely soluble in ether
Soluble (in ethanol)
Boiling Point130-132 °C
Refractive Index1.510-1.515
Physical Description
Liquid
Colourless liquid; Sharp mustard-like aroma
Physicochemical properties
- Melting point
- -6 °C · -6 °C
- Boiling point
- 130 · 130-132 °C(lit.)
- Density
- 0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
Safety & regulation
GHS classification
GHS Classification
Danger
H226 (94.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P370+P378, P391, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 16-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26906
Hazard Classes and CategoriesFlam. Liq. 3 (94.7%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NX8590000
- ridadr
- UN 3286 3/PG 2
- hs_code
- 29309090
- risk_code
- 10-23/24/25-34-42/43-50-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS06,GHS08,GHS09
- hazard_code
- T,N,F
- safety_code
- 23-26-36/37/39-45-61-16-7/9
- hazard_class
- 6.1
- Storage Class
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationEthane, isothiocyanato-: ACTIVE
Applications
OccurrenceReported found in horseradish
UsesIt is used as a pharmaceutical intermediate.
UsesMilitary poison gas.
Upstream & downstream products
Downstream products
Related reactions
267 records
Compound notes
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