4-(Trifluoromethyl)phenyl isocyanate

HCID 73768
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Basic information

CAS
1548-13-6
Standard SMILES
O=C=Nc1ccc(C(F)(F)F)cc1
InChIKey
QZTWVDCKDWZCLV-UHFFFAOYSA-N
Molecular formula
C8H4F3NO
Average molar mass
187.12 g/mol
Monoisotopic mass
187.02449841

Names & identifiers

Preferred name
4-(Trifluoromethyl)phenyl isocyanate
IUPAC
1-isocyanato-4-(trifluoromethyl)benzene
English name
4-(Trifluoromethyl)phenyl isocyanate
Molecular formula
C8H4F3NO
Molecular weight
187.12

Names & synonyms

4-(Trifluoromethyl)phenyl isocyanateRefChem:5171651548-13-61-isocyanato-4-(trifluoromethyl)benzene4-(Trifluoromethyl)phenylisocyanatealpha,alpha,alpha-Trifluoro-p-tolyl isocyanate4-Trifluoromethylphenyl isocyanateBenzene, 1-isocyanato-4-(trifluoromethyl)-MFCD00002028Trifluoromethylphenyl isocyanate1-isocyanato-4-trifluoromethyl-benzene4-(trifluoromethyl)benzenisocyanate
Show more names
4-ISOCYANATOBENZYLTRIFLUORIDEà,à,à-trifluoro-p-tolyl isocyanateα,α,α-trifluoro-p-tolyl isocyanate4-(TRIFLUOROMETHYL)PHENYL ISOCYABATEp-Trifluoromethylphenylisocyanate,99%4-(TRIFLUOROMETHYL)PHENYL ISOCYANATE54-(Trifluoromethyl)phenylisocyanate97%
4-Isocyanatobenzotrifluoridep-TrifluoromethylphenylisocyanateEINECS 216-284-64-(trifluoro-methyl)phenyl isocyanateIsocyanic Acid 4-(Trifluoromethyl)phenyl Estertrifluoro-p-tolyl isocyanatepara-IsocyanatbenzotrifluoridSCHEMBL160983

Database identifiers

CAS
1548-13-6
PubChem CID
73768
DTXSID
DTXSID20935067
EC Number
216-284-6
Nikkaji
J206.772B

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
29.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
58.5 °C · 58.5°C
Boiling point
58 · 58-59 °C10 mm Hg(lit.)
Density
1.31 g/mL · 1.31 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.471
Flash point
69 °C · 69 °C
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 44.6% (37 of 83) of reports.

Danger

H302 (48.2%): Harmful if swallowed [Warning Acute toxicity, oral]

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 83 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (48.2%)

Safety data

F
10-21
wgk
3
ridadr
UN 3382 6.1/PG 1
hs_code
29291090
risk_code
20/21/22-36/37/38-42
Signal word
Danger

Chemistry & industry

Applications · 1 item

Uses4-(Trifluoromethyl)phenyl isocyanate has been used in the synthesis of fluorescent photoinduced electron transfer (PET) chemosensors and 2-ethyl-6-[(4-trifluoromethylphenylcarbamoyl)hydrazino]-benzo[de]iso-quinoline-1,3-dione, an amidourea-based sensor for anions. It has also been used in the synthesis of 1,8-naphthalimide based colorimetric and fluorescent sensor for anions.

Upstream & downstream products

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Related reactions

217 records
New reaction record

Compound notes

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