CAS 94651-33-9 2-(Trifluoromethoxy)benzaldehyde (HCID 2777192)

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Basic information

CAS: 94651-33-9
Standard SMILES: O=Cc1ccccc1OC(F)(F)F
InChIKey: CPHXLFKIUVVIOQ-UHFFFAOYSA-N
Molecular formula: C8H5F3O2
Average molar mass: 190.12 g/mol
Monoisotopic mass: 190.02416406

Names & identifiers

Preferred name: 2-(Trifluoromethoxy)benzaldehyde
IUPAC: 2-(trifluoromethoxy)benzaldehyde
English name: 2-(TRIFLUOROMETHOXY)BENZALDEHYDE
Molecular formula: C8H5F3O2
Molecular weight: 190.12

Names & synonyms

2-(Trifluoromethoxy)benzaldehyde94651-33-9DTXSID60915383RefChem:462465DTXCID601344358627-011-94-Trifluoromethoxy2-trifluoromethoxybenzaldehydeMFCD00042405SCHEMBL96814SCHEMBL96815(trifluoromethoxy)benzaldehyde

Show more names

CHEMPACIFIC 363222-Triluoromethoxybenzaldehyde2-triflnoromethoxybenzaldehydeO-(TRIFLUOROMETHOXY)BENZALDEHYDE2-Bromo-4-chloro-7-fluoroaniline2-(Trifluoromethoxy)benzaldehyde98%Benzaldehyde, 2-(trifluoromethoxy)-2-(Trifluoromethoxy)benzaldehyde 98%

2-trifluoromethoxy benzaldehydeSCHEMBL7474654CHEMBL45368482-[(trifluoromethyl)oxy]benzaldehydeSBB063390AKOS0012842122-(Trifluoromethoxy)benzaldehyde, 96%AC-3863

Database identifiers

CAS: 94651-33-9
PubChem CID: 2777192
DTXSID: DTXSID60915383
ChEMBL: CHEMBL4536848
EC Number: 627-011-9
Nikkaji: J267.481E

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 179

Physicochemical properties

Boiling point: 77 °C20 · 77 °C20 mm Hg(lit.)
Density: 1.332 g/mL · 1.332 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.454(lit.)
Flash point: 153 °F · 153 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 1.332 · 1.332
color: Clear colorless to pale yellow
Sensitive: Air Sensitive
BRN: 6137162 · 6137162
InChI: 1S/C8H5F3O2/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-5H
InChIKey: CPHXLFKIUVVIOQ-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc1ccccc1C=O
CAS DataBase Reference: 94651 · 94651-33-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (92.2%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.