Trifluormethoxyphenylisocyanate (CED0191976)

Record Information

Version

1.0

Creation Date

2016-05-19 03:47:14 UTC

Update Date

2026-08-24 19:30:03 UTC

Accession Number

CHEM011950

Identification

Common Name

Trifluormethoxyphenylisocyanate

Class

Small Molecule

Description

Trifluormethoxyphenylisocyanate (C8H4F3NO2) is an organic compound with an average molecular weight of 203.12 g/mol. Trifluormethoxyphenylisocyanate belongs to the phenol ethers, a class of benzenoids within the organic compounds. This substance has been found in or released from one recorded source, which is drinking water and water supply (drinking water). The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Trifluoromethoxy)phenyl isocyanic acid	Generator

Chemical Formula

C₈H₄F₃NO₂

Average Molecular Mass

203.120 g/mol

Monoisotopic Mass

203.019 g/mol

CAS Registry Number

35037-73-1

IUPAC Name

1-isocyanato-4-(trifluoromethoxy)benzene

Traditional Name

1-isocyanato-4-(trifluoromethoxy)benzene

SMILES

FC(F)(F)OC1=CC=C(C=C1)N=C=O

InChI Identifier

InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H

InChI Key

LGPKFIGMLPDYEA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Isocyanate
Trihalomethane
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Alkyl fluoride
Hydrocarbon derivative
Halomethane
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.49	ALOGPS
logP	3.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.2 m³·mol⁻¹	ChemAxon
Polarizability	15.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fb9-0940000000-7229f7d0250c0823a6c5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0920000000-360a0854630af612805b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-5900000000-0144984838e3205c352f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-2ef6cd4ae73283837709	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1090000000-21ec37bf98825cb9551d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udl-9820000000-8ee688991b8c433b1999	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1185.0	Log mg/kg	[670:2100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
602	Molluscicides	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	990.32
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	237.674
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34914	Mus musculus	Predicted (SEA)	69.3637
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	2557.27
Click to view 3D structure	Sodium channel protein type 10 subunit alpha	Q9Y5Y9	Humans	Predicted (SEA)	67.7288
Click to view 3D structure	Sodium channel protein type 5 subunit alpha	Q14524	Humans	Predicted (SEA)	235.027
Click to view 3D structure	Serine protease inhibitor A3N	Q91WP6	Mus musculus	Predicted (SEA)	17.4382
Click to view 3D structure	RAF proto-oncogene serine/threonine-protein kinase	P04049	Humans	Predicted (SEA)	772.264
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	387.611
Click to view 3D structure	Plasminogen activator inhibitor 1	P20961	Rattus norvegicus	Predicted (SEA)	33.8644
Click to view 3D structure	Serum paraoxonase/arylesterase 2	Q15165	Humans	Predicted (SEA)	42.9728
Click to view 3D structure	Serum paraoxonase/lactonase 3	Q15166	Humans	Predicted (SEA)	42.9728
Click to view 3D structure	Sodium channel protein type 2 subunit alpha	Q99250	Humans	Predicted (SEA)	217.121
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	125.415
Click to view 3D structure	Sodium channel protein type 9 subunit alpha	Q15858	Humans	Predicted (SEA)	448.723
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	5153.15
Click to view 3D structure	Sodium channel protein type 10 subunit alpha	Q62968	Rattus norvegicus	Predicted (SEA)	110.935
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	4839.11
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1218.34
Click to view 3D structure	C-C chemokine receptor type 6	O54689	Mus musculus	Predicted (SEA)	26.858
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	586.905
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q7Z2W7	Humans	Predicted (SEA)	316.768
Click to view 3D structure	Triacylglycerol hydrolase DDHD2	O94830	Humans	Predicted (SEA)	109.145
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	311.942
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P80299	Rattus norvegicus	Predicted (SEA)	487.803