CAS 35037-73-1 p-(Trifluoromethoxy)phenyl isocyanate (HCID 92298)

Names & identifiers

Preferred name: p-(Trifluoromethoxy)phenyl isocyanate
IUPAC: 1-isocyanato-4-(trifluoromethoxy)benzene
English name: 4-(Trifluoromethoxy)phenyl isocyanate
Molecular formula: C8H4F3NO2
Molecular weight: 203.12

Names & synonyms

4-(Trifluoromethoxy)phenyl isocyanate35037-73-1Benzene, 1-isocyanato-4-(trifluoromethoxy)-p-(Trifluoromethoxy)phenyl isocyanateEINECS 252-328-0DTXSID1067883EC 252-328-0RefChem:857961DTXCID3038933252-328-01-Isocyanato-4-(trifluoromethoxy)benzene4-trifluoromethoxyphenylisocyanate

Show more names

4-(trifluoroMethoxy)ph4-(Trifluoromethoxy)phenyl isocyate4-(Trifluoromethoxy)phenylisocynate4-(trifluoromethoxy)phnyl isocyanate1-isocyanato-4-(trifluoromethoxy)-benzen4-(Trifluoromethoxy)phenyl isocyanate 98%

1-Isocyanato-4-trifluoromethoxy-benzene4-(Trifluoromethoxy)phenylisocyanateC8H4F3NO2MFCD00035702Isocyanic Acid 4-(Trifluoromethoxy)phenyl Ester4-(trifluoromethoxy)benzenisocyanateSCHEMBL180952p-trifluoromethoxyphenyl isocyanate

Database identifiers

CAS: 35037-73-1
PubChem CID: 92298
DTXSID: DTXSID1067883
EC Number: 252-328-0
Nikkaji: J289.882I

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 38.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physical DescriptionLiquid

Physicochemical properties

Melting point: -29 °C · -29°C
Boiling point: 78 °C · 78 °C (22 mmHg)
Density: 1.346 g/mL · 1.346 g/mL at 25 °C(lit.)
vapor pressure: 1.42 hPa · 1.42hPa at 25℃
refractive index: 20 · n20/D 1.458(lit.)
Flash point: 158 °F · 158 °F
storage temp.: Refrigerator (+4°C)
form: clear liquid
color: Colorless to Light yellow
Water Solubility: Reacts with water.
Sensitive: Moisture Sensitive
BRN: 977669 · 977669
LogP: 2.12 · 2.12
CAS DataBase Reference: 35037 · 35037-73-1(CAS DataBase Reference)
EPA Substance Registry System: 4 · 4-(Trifluoromethoxy)phenyl isocyanate (35037-73-1)
Symbol(GHS): 7 · GHS07,GHS06,GHS08
Signal word: Warning
Hazard statements: 227 · H227-H331-H334-H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P210e-P284-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-42
Safety Statements: 26 · 26-36-36/37-22
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
F: 21 · 21
Hazard Note: Irritant
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291090 · 29291090
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Benzene, 1-isocyanato-4-(trifluoromethoxy)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-isocyanato-4-(trifluoromethoxy)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 14-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5560

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

Safety data

F: 21
wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38-42
Signal word: Warning
Symbol(GHS): GHS07,GHS06,GHS08
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-36/37-22
hazard_class: 6.1
packing_group: III
Hazard statements: H227-H331-H334-H302-H312-H315-H319-H332-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Precautionary statements: P261-P280-P305+P351+P338-P210e-P284-P405-P501a

Chemistry & industry

Uses & manufacturing

U.S. Production2020: 44,092 lb

Industry UsesIntermediate

General Manufacturing Information · 2 items

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzene, 1-isocyanato-4-(trifluoromethoxy)-: ACTIVE

Applications

Uses4-(Trifluoromethoxy)phenyl Isocyanate is a reactant in the synthesis of 4-aryl-7-hydroxyindoline-based P2Y1 antagonists as novel antiplatelet agents.