CAS 143782-23-4 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile (HCID 11615540)

Names & identifiers

Preferred name: 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile
IUPAC: 4-isothiocyanato-2-(trifluoromethyl)benzonitrile
English name: 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile
Molecular formula: C9H3F3N2S
Molecular weight: 228.19

Names & synonyms

143782-23-44-isothiocyanato-2-(trifluoromethyl)benzonitrileBenzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-4-isothiocyanato-2-trifluoromethylbenzonitrileHP6388MX6KDTXSID80932097RefChem:99520DTXCID501360793700-928-2ENZALUTAMIDE IMPURITY 24-cyano-3-(trifluoromethyl)phenyl isothiocyanateMFCD09800709

Show more names

4-Isothiocyanato-2Enzalutamide intermediate4-cyano-3-trifluoromenthylphenylisothiocyanateIsothiocyanato-2-(trifluoromethyl)benzonitrile4-isothiocyananto-2-(trifluoromethyl) benzonitrileBenzonitrile,4-isothiocyanato-2-(trifluoroMethyl)-4-isothiocyanoyl-2 - (trifluoromethyl) benzonitrileIsothiocyanic Acid 4-Cyano-3-(trifluoromethyl)phenyl Ester4-Isothiocyanato-2-(trifluoromethyl)benzonitrile,Enzalutamide intermediate

4-cyano-3-trifluoromethylphenylisothiocyanateC9H3F3N2S4-Cyano-3-(trifluoromethyl)phenylisothiocyanateEnzalutamide ITS-1Enzalutamide Impurity ZEnzalutamide Impurity N7EC 700-928-2UNII-HP6388MX6K

Database identifiers

CAS: 143782-23-4
PubChem CID: 11615540
DTXSID: DTXSID80932097
UNII: HP6388MX6K
EC Number: 691-294-5、700-928-2
Nikkaji: J1.788.372K

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 68.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 324

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Melting point: 39 to · 39.0 to 43.0 °C
Boiling point: 331 ℃ · 331℃
Density: 1.31 · 1.31
Flash point: 154 ℃ · 154℃
storage temp.: 2 · Inert atmosphere, 2-8°C
solubility: Chloroform (Sparingly), DMSO (Sparingly), Methanol (Slightly)
form: powder to lump
color: White to Yellow to Green
Stability: Hygroscopic, Moisture sensitive
InChI: InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
InChIKey: TYXKOMAQTWRDCR-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N=C=S)C=C1C(F)(F)F
CAS DataBase Reference: 143782 · 143782-23-4
FDA UNII: 6388 MX6K · HP6388MX6K
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H227
Precautionary statements: 501 · P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235
RIDADR: 3439 · UN3439
HazardClass: 6.1 · 6.1
HS Code: 2929100090 · 2929100090
REACH Registrations: Inactive
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Regulatory InformationStatus: No longer Valid Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8138

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Safety data

ridadr: UN3439
hs_code: 2929100090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 6.1
Hazard statements: H315-H319-H227
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Inactive
Precautionary statements: P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235

Chemistry & industry

Applications

Uses4-isothiocyanato-2-(trifluoroMethyl)benzonitrile is a reagent used to synthesize thioimidazolinone compounds and is a potential anti-prostate cancer drug. It is also used as an intermediate of enzalutamide.

Uses4-Cyano-3-trifluoromethylphenylisothiocyanate is an reagent used in the synthesis of thioxoimidazolidinones as potential anti-prostate cancer agents.