CAS 106854-77-7 1-Bromo-4-(2,2,2-trifluoroethoxy)benzene (HCID 22913883)

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Basic information

CAS: 106854-77-7
Standard SMILES: FC(F)(F)COc1ccc(Br)cc1
InChIKey: SMDIDUHBHCDCRQ-UHFFFAOYSA-N
Molecular formula: C8H6BrF3O
Average molar mass: 255.03 g/mol
Monoisotopic mass: 253.95541157

Names & identifiers

Preferred name: 1-Bromo-4-(2,2,2-trifluoroethoxy)benzene
IUPAC: 1-bromo-4-(2,2,2-trifluoroethoxy)benzene
English name: 1-BROMO-4-(2,2,2-TRIFLUOROETHOXY)BENZENE
Molecular formula: C8H6BrF3O
Molecular weight: 255.03

Names & synonyms

1-BROMO-4-(2,2,2-TRIFLUOROETHOXY)BENZENE106854-77-7DTXSID80628882RefChem:228543DTXCID50579635824-463-0MFCD07780193Benzene, 1-bromo-4-(2,2,2-trifluoroethoxy)-4-(2,2,2-Trifluoroethoxy)bromobenzene4-bromo-1-(2,2,2-trifluoroethoxy)benzene4-(Trifluoroethoxy)bromobenzeneSCHEMBL2037249

Show more names

SCHEMBL21268318UKRORGSYN-BB BBV-081072AKOS000191283CS-W0213094-Bromo-(2,2,2-trifluoroethoxy)benzeneDA-48029DS-18018SY025494

Database identifiers

CAS: 106854-77-7
PubChem CID: 22913883
DTXSID: DTXSID80628882
EC Number: 824-463-0

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 152

Physicochemical properties

Boiling point: 212.8 · 212.8±40.0 °C(Predicted)
Density: 1.569 · 1.569±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: White to off-white Solid
InChI: InChI=1S/C8H6BrF3O/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4H,5H2
InChIKey: SMDIDUHBHCDCRQ-UHFFFAOYSA-N
SMILES: C1(Br)=CC=C(OCC(F)(F)F)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 260 · P260-P280-P271
HS Code: 2909309090 · 2909309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.