CAS 327-78-6 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene (HCID 2733265)

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Basic information

CAS: 327-78-6
Standard SMILES: O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NBJZEUQTGLSUOB-UHFFFAOYSA-N
Molecular formula: C8H3ClF3NO
Average molar mass: 221.56 g/mol
Monoisotopic mass: 220.98552606

Names & identifiers

Preferred name: 1-Chloro-4-isocyanato-2-(trifluoromethyl) benzene
IUPAC: 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
English name: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate
Molecular formula: C8H3ClF3NO
Molecular weight: 221.56

Names & synonyms

327-78-64-Chloro-3-(trifluoromethyl)phenyl isocyanate1-chloro-4-isocyanato-2-(trifluoromethyl)benzeneBENZENE, 1-CHLORO-4-ISOCYANATO-2-(TRIFLUOROMETHYL)-1-chloro-4-isocyanato-2-(trifluoromethyl) benzene6TE36JKP7LDTXSID70369818EC 608-783-6RefChem:431406DTXCID80320854455-070-9608-783-6

Show more names

JC0002Sorafenib INT1Regorafenib Impurity 61Sorafenib intermediate 3Sorafenib related compound 362-nitro-4-chlorophenylaceticacid4-Chloro-3-(trifluoromethyl)benzene4-chloro-a,a,a-trifluoro-M-tolyl ester4-Chloro-α,α,α-trifluoro-m-tolyl isocyanate

4-Chloro-3-(trifluoromethyl)phenylisocyanateMFCD00013874Regorafenib Impurity 174-CHLORO-3-TRIFLUOROMETHYLPHENYL ISOCYANATE4-chloro-3-(trifluoromethyl)benzenisocyanate1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; Isocyanic Acid 4-Chloro-a,a,a-trifluoro-m-tolyl Ester; 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene; 3-Trifluoromethyl-4-chlorophenyl Isocyanate; 4-Chloro-1-isocyanato-3-trifluoromethylbenzene; 4-Chloro-a,a,a-trifluoro-m-tolyl IsocyanateSCHEMBL58303orb1905830

Properties

Computed structural properties

XLogP: 5
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: 249

Experimental & physicochemical properties

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

Physicochemical properties

Melting point: 40 · 40-42 °C(lit.)
Boiling point: 86 · 86-90 °C14 mm Hg(lit.)
Density: 1.472 · 1.4720 (estimate)
vapor pressure: 91 Pa · 91Pa at 20℃
Flash point: 211 °F · 211 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: soluble in Chloroform, Methanol
form: Low Melting Solid, Powder or Chunks
color: White to yellow
Sensitive: Moisture Sensitive
BRN: 522032 · 522032
InChI: InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (98%): 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 01-04-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/8631

Status: Active Update: 13-11-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7307

Hazard Classes and CategoriesAcute Tox. 4 (98%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37-36/37/38-42-20/22
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08
hazard_code: Xn
hazard_note: Harmful/Moisture Sensitive
safety_code: 7-26-27-37/39-36/37/39-45-23
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

Chemistry & industry

Applications · 3 items

Uses4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of: N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea [1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea] trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea

Uses4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of:N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea[1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea]trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea

General Description4-Chloro-3-(trifluoromethyl)phenyl isocyanate participates in an efficient methodology for the synthesis of 5-methyl-3-aryl-2-thiooxazolidin-4-ones.