3,5-Bis(trifluoromethyl)benzaldehyde (HCID 136247)

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 properties

XLogP: 3.7
Topological polar surface area: 17.1 Å²
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)
NIST Chemistry Reference: 3 · 3,5-Bis(trifluoromethyl)benzaldehyde(401-95-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
F: 10 · 10-21
HazardClass: IRRITANT
HS Code: 29124990 · 29124990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

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
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

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.