CAS 16588-69-5 4-Chloro-2-(trifluoromethyl)phenyl isocyanate (HCID 2733264)

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Basic information

CAS: 16588-69-5
Standard SMILES: O=C=Nc1ccc(Cl)cc1C(F)(F)F
InChIKey: SBDPJLJFODHSFF-UHFFFAOYSA-N
Molecular formula: C8H3ClF3NO
Average molar mass: 221.56 g/mol
Monoisotopic mass: 220.9855259

Names & identifiers

Preferred name: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
IUPAC: 4-chloro-1-isocyanato-2-(trifluoromethyl)benzene
English name: 4-Chloro-2-(trifluoromethyl)phenyl isocyanate
Molecular formula: C8H3ClF3NO
Molecular weight: 221.56

Names & synonyms

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

Show more names

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

TIMTEC-BB SBB006655AS04327SCHEMBL162277SCHEMBL29648862ALBB-021304GEO-00822SBB006655AKOS009157858

Database identifiers

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

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 249

Physicochemical properties

Boiling point: 64 · 64-64.5 °C0.5 mm Hg(lit.)
Density: 1.467 g/mL · 1.467 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.501(lit.)
Flash point: 202 °F · 202 °F
form: liquid
color: clear colourless
Sensitive: Moisture Sensitive
BRN: 2214336 · 2214336
CAS DataBase Reference: 16588 · 16588-69-5(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H331-H334-H335
Precautionary statements: 261 · P261-P280a-P284-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Safety data

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS08

Chemistry & industry

Applications

Uses4-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.