3-(Trifluoromethyl)phenyl isocyanate

HCID 9483
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
329-01-1
Standard SMILES
O=C=Nc1cccc(C(F)(F)F)c1
InChIKey
SXJYSIBLFGQAND-UHFFFAOYSA-N
Molecular formula
C8H4F3NO
Average molar mass
187.12 g/mol
Monoisotopic mass
187.02449841

Overview

Isocyanobenzotrifluoride appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.

Names & identifiers

Preferred name
3-(Trifluoromethyl)phenyl isocyanate
IUPAC
1-isocyanato-3-(trifluoromethyl)benzene
English name
3-(Trifluoromethyl)phenyl isocyanate
Molecular formula
C8H4F3NO
Molecular weight
187.12

Names & synonyms

3-(Trifluoromethyl)phenyl isocyanate1-Isocyanato-3-(trifluoromethyl)benzeneBenzene, 1-isocyanato-3-(trifluoromethyl)-3-TRIFLUOROMETHYLPHENYL ISOCYANATEalpha,alpha,alpha-Trifluoro-m-tolyl isocyanateDTXSID0027143QPS7LLZ6XMUNII-QPS7LLZ6XMm-(Trifluoromethyl)phenyl isocyanateEINECS 206-341-3alpha,alpha,alpha-Trifluoro-3-tolyl isocyanateBRN 0744880
Show more names
TICJAP3MOP3BMAL1PASD3Sorafenib Impurity 17isocyanobenzotrifluoridealpha,alpha,alpha-TrifluoSorafenib Impurity 17 CRS
1-isocyanato-3-trifluoromethylbenzene(alpha,alpha,alpha-Trifluoro-m-tolyl) isocyanateISOCYANIC ACID, (m-TRIFLUOROMETHYLPHENYL) ESTERDTXCID307143Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-tolyl esterEC 206-341-34-12-00-01848 (Beilstein Handbook Reference).alpha.,.alpha.,.alpha.-Trifluoro-3-tolyl isocyanate

Database identifiers

CAS
329-01-1
PubChem CID
9483
DTXSID
DTXSID0027143
ChEMBL
CHEMBL1240831
UNII
QPS7LLZ6XM
EC Number
206-341-3
Nikkaji
J29I

Properties

Computed structural properties

XLogP
4.1
Topological polar surface area
29.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
13

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesDielectric constant
Physical DescriptionIsocyanobenzotrifluoride appears as a light colored liquid. May severely irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption.

Physicochemical properties

Melting point
-26 °C · -26 °C
Boiling point
54 °C11 · 54 °C11 mm Hg(lit.)
Density
1.359 g/mL · 1.359 g/mL at 25 °C(lit.)
vapor pressure
2.44 psi · 2.44 psi ( 20 °C)
refractive index
20 · n20/D 1.467(lit.)
Flash point
138 °F · 138 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (94.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 05-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5701
DOT LabelPoison Flammable Liquid
Fire HazardsExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Health HazardsExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Reactive GroupIsocyanates and Isothiocyanates
Reactivity Profile · 1 item

Isocyanates and thioisocyanates are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Polyurethanes are formed by the condensation reaction of diisocyanates with, for example, ethyl glycol.

Safety & protection

Fire FightingExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
First AidExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Isolation and EvacuationExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

Safety data

F
10
wgk
2
tsca
TSCA listed
rtecs
NR0200000
ridadr
UN 2285 (ISOCYANATOBENZO- TRIFLUORIDES)
hs_code
29291090

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-isocyanato-3-(trifluoromethyl)-: ACTIVE
Applications · 1 item

Uses3-(Trifluoromethyl)phenyl Isocyanate is a reagent used in the synthesis of heme-regulated inhibitor as selective activators of the eukaryotic inhibition factor Alpha (eIF2α) phosphorylation arm of the endoplasmic reticulum stress response. Influences cell proliferation, cell differentiaton and adaptation to stress. Also a reagent in the preparation of sorafenib derivatives.

Upstream & downstream products

Suppliers76 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]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

Related reactions

283 records
New reaction record

Compound notes

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