CAS 302912-19-2 1-Fluoro-3-isocyanato-5-(trifluoromethyl)benzene (HCID 3445672)

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Basic information

CAS: 302912-19-2
Standard SMILES: O=C=Nc1cc(F)cc(C(F)(F)F)c1
InChIKey: WGSXKYXKAARAKD-UHFFFAOYSA-N
Molecular formula: C8H3F4NO
Average molar mass: 205.11 g/mol
Monoisotopic mass: 205.01507637

Names & identifiers

Preferred name: 1-Fluoro-3-isocyanato-5-(trifluoromethyl)benzene
IUPAC: 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
English name: 3-Fluoro-5-(trifluoromethyl)phenyl
Molecular formula: C8H3F4NO
Molecular weight: 205.11

Names & synonyms

1-fluoro-3-isocyanato-5-(trifluoromethyl)benzeneRefChem:432802623-624-03-Fluoro-5-(trifluoromethyl)phenyl isocyanate302912-19-2Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)-MFCD018635773-Fluoro-5-(trifluoromethyl)phenyl3-fluoro-5-trifluoromethylphenyl isocyanateSCHEMBL60268DTXSID40392532Benzene, 1-fluoro-3-isocyanato-5-(trifluoromethyl)- (9CI)

Show more names

3-Fluoro-5-(trifluoromethyl)phenyl isocyanate 97%3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, 97+%

GEO-01406SBB093422AKOS0052545003-fluoro-5-trifluoromethylphenylisocyanateAS-19797SY1101773-fluoro-5-(trifluoromethyl)phenylisocyanate5-fluoro-3-(trifluoromethyl)benzenisocyanate

Database identifiers

CAS: 302912-19-2
PubChem CID: 3445672
DTXSID: DTXSID40392532
EC Number: 623-624-0

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 246

Physicochemical properties

Boiling point: 164 °C · 164 °C (lit.)
Density: 1.423 g/mL · 1.423 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.446(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C8H3F4NO/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
InChIKey: WGSXKYXKAARAKD-UHFFFAOYSA-N
SMILES: Fc1cc(cc(c1)C(F)(F)F)N=C=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.6%): 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 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (97.6%): 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 41 reports by companies from 4 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 (97.6%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；Resp. Sens. 1 (97.6%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN2206
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS)

Chemistry & industry

Applications

Uses3-Fluoro-5-(trifluoromethyl)phenyl isocyanate is used as a reactant in the preparation of RIP1 kinase inhibitors for the treatment of pathologies associated with necroptosis.

General Description3-Fluoro-5-(trifluoromethyl)phenyl isocyanate, also known as 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene, is an organic building block containing an isocyanate group.