4-Chloro-2-(trifluoromethyl)phenyl isocyanate

HCID 2733264CAS 16588-69-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C=Nc1ccc(Cl)cc1C(F)(F)F
InChIKey: SBDPJLJFODHSFF-UHFFFAOYSA-N
Summenformel: C8H3ClF3NO
Durchschnittliche Molmasse: 221,56 g/mol
Monoisotopische Masse: 220,9855259

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
IUPAC: 4-chloro-1-isocyanato-2-(trifluoromethyl)benzene
Englischer Name: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
Summenformel: C8H3ClF3NO
Molmasse: 221.56

Namen und Synonyme

16588-69-54-Chloro-2-(trifluoromethyl)phenyl isocyanateDTXSID10369817RefChem:291474DTXCID20320853625-436-44-chloro-1-isocyanato-2-(trifluoromethyl)benzeneBenzene, 4-chloro-1-isocyanato-2-(trifluoromethyl)-4-Chloro-2-(trifluoromethyl)phenylisocyanateMFCD000138734-chloro-2-(trifluoromethyl)benzenisocyanate5-Chloro-2-isocyanatobenzotrifluoride

Weitere Namen anzeigen

4-Chloro-2-(trifluoromethyl)phenylisocyanate97%4-Chloro-2-(trifluoromethyl)phenyl isocyanate,98%4-Chloro-2-(trifluoromethyl)phenyl isocyanate 97%

TIMTEC-BB SBB006655AS04327SCHEMBL162277SCHEMBL29648862ALBB-021304GEO-00822SBB006655AKOS009157858

Datenbank-Bezeichner

CAS: 16588-69-5
PubChem CID: 2733264
DTXSID: DTXSID10369817
EC Number: 625-436-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,2
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 249

Physikochemische Eigenschaften

Siedepunkt: 64 · 64-64.5 °C0.5 mm Hg(lit.)
Dichte: 1.467 g/mL · 1.467 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.501(lit.)
Flammpunkt: 202 °F · 202 °F
Aggregatzustand: liquid
Farbe: clear colourless
BRN: 2214336 · 2214336
CAS Datenbank: 16588 · 16588-69-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (90.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (11.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (90.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (11.6%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 7-26-27-37/39-45-36/37/39
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen

Verwenden4-Chloro-1-isocyanato-2-(trifluoromethyl)benzene is a reagent used in the synthesis of benzothiazole compounds targeting chemokine receptor 2 which ma be used in the treatment of antiinflammatory diseases.