1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene

HCID 2733263

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 50528-86-4
Standard SMILES: O=C=Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: WEPYOPYMWSHRIW-UHFFFAOYSA-N
Molecular formula: C8H3ClF3NO
Average molar mass: 221.56 g/mol
Monoisotopic mass: 220.9855259

Names & identifiers

Preferred name: 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene
IUPAC: 1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
English name: 2-Chloro-5-(trifluoromethyl)phenyl isocyanate
Molecular formula: C8H3ClF3NO
Molecular weight: 221.56

Names & synonyms

50528-86-41-chloro-2-isocyanato-4-(trifluoromethyl)benzeneRefChem:431228625-594-42-Chloro-5-(trifluoromethyl)phenyl isocyanateIsocyanic Acid 2-Chloro-5-(trifluoromethyl)phenyl EsterMFCD000370292-chloro-5-trifluoromethylphenyl isocyanate2-chloro-5-(trifluoromethyl)benzenisocyanate2-Chloro-5-(trifluoromethyl)phenylisocyanateSorafenib Impurity 32SCHEMBL58769

Show more names

TIMTEC-BB SBB006656Sorafenib Impurity 69Regorafenib Impurity 60Sorafenib Impurity 69 CRSSorafenib related compound 372-Chloro-5-(trifluoromethyl)phenyl Iscyanate2-Chloro-5-(trifluoromethyl)phenylisocyanate97%2-Chloro-5-(trifluoromethyl)phenyl isocyanate 97%2-Chloro-5-(trifluoromethyl)phenyl Isocyanate >

Benzene, 1-chloro-2-isocyanato-4-(trifluoromethyl)-SCHEMBL30534235DTXSID50369816ALBB-003058BBL037675GEO-00820SBB006656STK502578

Database identifiers

CAS: 50528-86-4
PubChem CID: 2733263
DTXSID: DTXSID50369816
EC Number: 625-594-4

Properties

Computed structural properties

XLogP: 4.2
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

Physicochemical properties

Boiling point: 63 · 63-64 °C5 mm Hg(lit.)
Density: 1.48 g/mL · 1.48 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.489(lit.)
Flash point: 198 °F · 198 °F
storage temp.: 2 · Inert atmosphere,2-8°C
form: clear liquid
color: Colorless to Almost colorless
Sensitive: Moisture Sensitive
BRN: 2112804 · 2112804
CAS DataBase Reference: 50528 · 50528-86-4(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302-H331-H227-H301+H331-H315-H319-H334-H335
Precautionary statements: 260 · P260-P280h-P305+P351+P338-P309-P310-P210-P261-P264-P270-P271-P280-P284-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Hazard Codes: Xn,Xi,C
Risk Statements: 20 · 20/21/22-36/37/38-42-20/22
Safety Statements: 23 · 23-26-45-36/37/39
RIDADR: 2206 · UN 2206 6.1/PG 3
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2929100090 · 2929100090
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

Safety data

wgk: 3
ridadr: UN 2206 6.1/PG 3
hs_code: 2929100090
risk_code: 20/21/22-36/37/38-42-20/22
Signal word: Danger
Symbol(GHS): GHS06,GHS07,GHS08
hazard_code: Xn,Xi,C
hazard_note: Harmful
safety_code: 23-26-45-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H331-H227-H301+H331-H315-H319-H334-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)
Precautionary statements: P260-P280h-P305+P351+P338-P309-P310-P210-P261-P264-P270-P271-P280-P284-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501