CAS 50594-82-6 1,2,3-Trichloro-5-(trifluoromethyl)benzene (HCID 2733399)

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Basic information

CAS: 50594-82-6
Standard SMILES: FC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: FBKFIAIRSQOXJR-UHFFFAOYSA-N
Molecular formula: C7H2Cl3F3
Average molar mass: 249.4 g/mol
Monoisotopic mass: 247.91741776

Names & identifiers

Preferred name: 1,2,3-Trichloro-5-(trifluoromethyl)benzene
IUPAC: 1,2,3-trichloro-5-(trifluoromethyl)benzene
English name: 3,4,5-Trichlorobenzotrifluoride
Molecular formula: C7H2Cl3F3
Molecular weight: 249.45

Names & synonyms

3,4,5-Trichlorobenzotrifluoride50594-82-61,2,3-Trichloro-5-(trifluoromethyl)benzeneEINECS 256-636-6DTXSID00198633EC 256-636-6RefChem:410839DTXCID60121124256-636-6C7H2Cl3F3Benzene, 1,2,3-trichloro-5-(trifluoromethyl)-MFCD00035985

Show more names

3,4,5-TrichlorobenzoTrichlorobenzotrifluoride3,4,5-TRICHLOROTRIFLUORIDE3,4,5-Trichlorobenzotrifluoride98%3,4,5-Trichlorobenzotrifluoride 98%3,4,5-Trichlorobenzotrifluoride,97%3,4,5-Trichlorotrifluoromethylbenzene3,4,5-Trichloro-1-trifluoromethylbenzene3,4,5- threechloro threefluorine toluene

3,4,5-TRICHLORO-ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENESCHEMBL981089CK23813,4,5-Trichloro-trifluoromethylbenzene3,4,5-trichloro trifluoromethyl benzeneAC-11802AS-126231-trifluoromethyl-3,4,5-trichlorobenzene

Database identifiers

CAS: 50594-82-6

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 170

Experimental & physicochemical properties

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

Physicochemical properties

Melting point: -10 · -10--8 °C
Boiling point: 200 · 200-202 °C(lit.)
Density: 1.6 g/mL · 1.6 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.5(lit.)
Flash point: 209 °F · 209 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.6 · 1.600
BRN: 2212413 · 2212413
InChI: InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
InChIKey: FBKFIAIRSQOXJR-UHFFFAOYSA-N
SMILES: C1(Cl)=CC(C(F)(F)F)=CC(Cl)=C1Cl

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31886

Hazard Classes and CategoriesSkin Irrit. 2 (85.7%)

Safety data

wgk: 3
hs_code: 29039990
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280a-P305+P351+P338-P321-P332+P313-P337+P313