CAS 51903-64-1 3-(Trifluoromethyl)-4-methylphenyl Isocyanate (HCID 3449170)

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Basic information

CAS: 51903-64-1
Standard SMILES: Cc1ccc(N=C=O)cc1C(F)(F)F
InChIKey: XWSZWQGFJRBXMO-UHFFFAOYSA-N
Molecular formula: C9H6F3NO
Average molar mass: 201.14 g/mol
Monoisotopic mass: 201.0401483

Names & identifiers

Preferred name: 3-(Trifluoromethyl)-4-methylphenyl Isocyanate
IUPAC: 4-isocyanato-1-methyl-2-(trifluoromethyl)benzene
English name: 3-(Trifluoromethyl)-4-methylphenyl isoc&
Molecular formula: C9H6F3NO
Molecular weight: 201.15

Names & synonyms

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

Show more names

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

Database identifiers

CAS: 51903-64-1

Properties

Computed structural properties

XLogP: 4
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: 245

Physicochemical properties

Boiling point: 190 · 190-191 °C(lit.)
Density: 1.288 g/mL · 1.288 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4800(lit.)
Flash point: 175 °F · 175 °F
form: liquid
color: clear
Symbol(GHS): 6 · GHS06,GHS07,GHS08
Signal word: Danger
Hazard statements: 227 · H227-H301+H331-H315-H319-H334-H335
Precautionary statements: 210 · P210-P261-P264-P270-P271-P280-P284-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 23 · 23-26-36-45
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)