CAS 650-89-5 4-(Trifluoromethylsulfonyl)benzaldehyde (HCID 4175593)

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Basic information

CAS: 650-89-5
Standard SMILES: O=Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIKey: PQZFIZUQWVOSSF-UHFFFAOYSA-N
Molecular formula: C8H5F3O3S
Average molar mass: 238.19 g/mol
Monoisotopic mass: 237.99114968

Names & identifiers

Preferred name: 4-(Trifluoromethylsulfonyl)benzaldehyde
IUPAC: 4-(trifluoromethylsulfonyl)benzaldehyde
English name: 4-(TRIFLUOROMETHYLSULFONYL)BENZALDEHYDE
Molecular formula: C8H5F3O3S
Molecular weight: 238.18

Names & synonyms

4-(trifluoromethylsulfonyl)benzaldehyde650-89-5DTXSID10400299RefChem:289550DTXCID503511554-trifluoromethanesulfonylbenzaldehydeMFCD040397034-((Trifluoromethyl)sulfonyl)benzaldehydep-[(Trifluoromethyl)sulfonyl]benzaldehydeSCHEMBL1940828SCHEMBL194591324-trifluoromethylsulfonylbenzaldehyde

Show more names

Benzaldehyde, 4-[(trifluoromethyl)sulfonyl]-

4-trifluoromethanesulfonyl-benzaldehyde4-(Trifluoromethanesulfonyl)benzaldehydeEN300-6241322Z1509481594

Database identifiers

CAS: 650-89-5
PubChem CID: 4175593
DTXSID: DTXSID10400299
EC Number: 182-254-3

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 320

Physicochemical properties

Melting point: 35 · 35-36°C
storage temp.: -20 °C · -20°C Freezer, Under Inert Atmosphere
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Solid
color: White to Off-White
CAS DataBase Reference: 650 · 650-89-5
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

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, P317, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesAn intermedoate of R-102557 and related dioxane-triazole derivatives, showed excellent in vivo activities against Candida, Aspergillus and Cryptococcus species.