CAS 13600-42-5 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile (HCID 2736726)

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Basic information

CAS: 13600-42-5
Standard SMILES: N#Cc1c(C(F)(F)F)cc(Cl)nc1Cl
InChIKey: WRXXBTBGBXYHSG-UHFFFAOYSA-N
Molecular formula: C7HCl2F3N2
Average molar mass: 240.99 g/mol
Monoisotopic mass: 239.94688805

Names & identifiers

Preferred name: 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
IUPAC: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile
English name: 2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile
Molecular formula: C7HCl2F3N2
Molecular weight: 241

Names & synonyms

2,6-dichloro-4-(trifluoromethyl)nicotinonitrileRefChem:445404670-849-513600-42-53-Cyano-2,6-dichloro-4-(trifluoromethyl)pyridine2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrileMFCD000849773-Pyridinecarbonitrile, 2,6-dichloro-4-(trifluoromethyl)-C7HCl2F3N22,6-dichloro-4-trifluoromethyl-nicotinonitrile3-cyano-2,6-dichloro-4-trifluoromethylpyridineCS-W002350

Show more names

3-Cyano-2,6-dichloro-4-(trifluoromethyl)pyridine, 2,6-Dichloro-4-(trifluoromethyl)pyridine-3-carbonitrileBUTTPARK 43\57-39IFLAB-BB F2108-00992,6-Dichloro-4-(Trifluoromethy,6-Dichloro-4-(trifluoromethyl)nicotinonitrile3-Cyano-2,6-dichloro-4-(trifluoomethyl)pyridine2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile 98%3-Cyano-2,6-dichloro-4-(trifluoromethyl)pyridine98%

BP-10369SY0258462,6-Dichloro4-trifluoromethyl-nicotinonitrile2,6-DICHLORO-3-CYANO-4-TRIFLUOROMETHYLPYRIDINE3-cyano-2,6-dichloro-4-(trifluoromethyl)-pyridineA2910SCHEMBL16240092,6-dichloro-4-(trifluoromethyl)-3-pyridinecarbonitrile

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 38 °C · 38 °C
Boiling point: 282.4 · 282.4±35.0 °C(Predicted)
Density: 1.63 · 1.63±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: crystals
pka: -6.82 · -6.82±0.10(Predicted)
color: Colourless
CAS DataBase Reference: 13600 · 13600-42-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: T,Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
RIDADR: 3439 · 3439

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (25%)

Safety data

ridadr: 3439
hs_code: 2933399990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xi,Xn
safety_code: 22-26-36/37/39
hazard_class: TOXIC
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Cyano-2,6-dichloro-4-trifluoromethylpyridine is used as a reagent in the synthesis of cyano(trifluoromethyl)aminopyridine derivatives which are used as androgen receptor antagonists for stimulating hair growth and reducing sebum production. 3-Cyano-2,6-dichloro-4-trifluoromethylpyridine is also used in the preparation of novel analogs of marine indole alkaloids which are used as potential anticancer agents.