3-(Trifluoromethyl)-4-methylphenyl Isocyanate

HCID 3449170CAS 51903-64-1

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Grundinformationen

Standard-SMILES: Cc1ccc(N=C=O)cc1C(F)(F)F
InChIKey: XWSZWQGFJRBXMO-UHFFFAOYSA-N
Summenformel: C9H6F3NO
Durchschnittliche Molmasse: 201,14 g/mol
Monoisotopische Masse: 201,0401483

Namen und Bezeichner

Bevorzugter Name: 3-(Trifluoromethyl)-4-methylphenyl Isocyanate
IUPAC: 4-isocyanato-1-methyl-2-(trifluoromethyl)benzene
Englischer Name: 3-(Trifluoromethyl)-4-methylphenyl isoc&
Summenformel: C9H6F3NO
Molmasse: 201.15

Namen und Synonyme

3-(Trifluoromethyl)-4-methylphenyl isocyanateRefChem:496343622-315-851903-64-14-Methyl-3-(trifluoromethyl)phenylisocyanate4-isocyanato-1-methyl-2-(trifluoromethyl)benzene4-Methyl-3-(trifluoromethyl)phenyl isocyanateMFCD034272124-methyl-3-trifluoromethylphenyl isocyanateBenzene, 4-isocyanato-1-methyl-2-(trifluoromethyl)-SCHEMBL1403637SCHEMBL30870569

Weitere Namen anzeigen

3-(Trifluoromethyl)-4-methylphenyl isoc&4-Methyl-3-(trifluoromethyl)phenyl isocyanate 97%3-(Trifluoromethyl)-4-methylphenyl isocyanate ,97%4-METHYL-3-(TRIFLUOROMETHYL)PHENYLISOCYANATE, 97% MIN.

DTXSID00392573SBB064741AKOS0100785564-methyl-3-(trifluoromethyl)benzenisocyanateEN300-2725014-Isocyanato-1-methyl-2-trifluoromethyl-benzene3-(Trifluoromethyl)-4-methylphenyl isocyanate, 97%4-Isocyanato-1-methyl-2-(trifluoromethyl)benzene, 5-Isocyanato-alpha,alpha,alpha-trifluoro-o-xylene

Datenbank-Bezeichner

CAS: 51903-64-1
PubChem CID: 3449170
DTXSID: DTXSID00392573
EC Number: 622-315-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
Polarare Oberfläche (TPSA): 29,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 245

Physikochemische Eigenschaften

Siedepunkt: 190 · 190-191 °C(lit.)
Dichte: 1.288 g/mL · 1.288 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4800(lit.)
Flammpunkt: 175 °F · 175 °F
Aggregatzustand: liquid
Farbe: clear

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (97.5%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (97.5%): 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 40 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 (97.5%)；Acute Tox. 4 (97.5%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；Acute Tox. 4 (97.5%)；Resp. Sens. 1 (97.5%)；STOT SE 3 (97.5%)