3,5-Bis(trifluoromethyl)benzaldehyde
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Basic information
- CAS
401-95-6- Standard SMILES
O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
LDWLIXZSDPXYDR-UHFFFAOYSA-N- Molecular formula
- C9H4F6O
- Average molar mass
- 242.12 g/mol
- Monoisotopic mass
- 242.01663372
Names & identifiers
- Preferred name
- 3,5-Bis(trifluoromethyl)benzaldehyde
- IUPAC
- 3,5-bis(trifluoromethyl)benzaldehyde
- English name
- 3,5-Bis(trifluoromethyl)benzaldehyde
- Molecular formula
- C9H4F6O
- Molecular weight
- 242.12
Names & synonyms
3,5-Bis(trifluoromethyl)benzaldehyde401-95-63,5-di(Trifluoromethyl)benzaldehydeLDWLIXZSDPXYDR-UHFFFAOYSA-DTXSID80193141RefChem:91381DTXCID90115632628-052-5InChI=1/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4HLDWLIXZSDPXYDR-UHFFFAOYSA-NMFCD000102063,5-Bistrifluoromethylbenzaldehyde
Show more names
MBT-BADTIMTEC-BB SBB0066613,5-Bis(trifluorometcas 401-95-6 manufacturerTRIFLUOROMETHYL BENZALDEHYDE3,5-diCF3-benzaldehyde radical5-Bis(trifluoroMethyl)benzaldehyde3,5-BSI(TRIFLUOROMETHYL)BENZALDEHYDE
3,5-bis-trifluoromethyl-benzaldehydeBenzaldehyde, 3,5-bis(trifluoromethyl)-3,5-(Trifluoromethyl)benzaldehyde; 3,5-Ditrifluoromethylbenzaldehyde3,5-bis-(Trifluoromethyl)benzaldehydeSCHEMBL66819SCHEMBL728390CHEMBL5286407BIS-(Trifluoromethyl)benzaldehyde
Database identifiers
- CAS
401-95-6- PubChem CID
- 136247
- DTXSID
DTXSID80193141- ChEMBL
CHEMBL5286407- EC Number
- 628-052-5
- Nikkaji
- J265.911E
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 37 °C1.3 · 37 °C1.3 mm Hg(lit.)
- Density
- 1.469 g/mL · 1.469 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.422(lit.)
- Flash point
- 158 °F · 158 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Liquid
- Specific Gravity
- 1.469 · 1.469
- color
- Clear colorless to yellow
- Water Solubility
- Insoluble in water. Soluble in many organic solvents.
- Sensitive
- Air Sensitive
- BRN
- 1884058 · 1884058
- InChI
- InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
- InChIKey
- LDWLIXZSDPXYDR-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
- CAS DataBase Reference
- 401 · 401-95-6(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 65 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98.5%)
Safety data
- F
- 10-21
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29124990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
Chemistry & industry
Applications
Uses3,5-Bis(trifluoromethyl)benzaldehyde was used in the synthesis of a series of meso-3,5-bis(trifluoromethyl)phenyl-substituted expanded porphyrins.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
138 records
Compound notes
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