2-Fluoro-4-(trifluoromethyl)benzaldehyde

HCID 522929

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Basic information

CAS: 89763-93-9
Standard SMILES: O=Cc1ccc(C(F)(F)F)cc1F
InChIKey: KFEHNXLFIGPWNB-UHFFFAOYSA-N
Molecular formula: C8H4F4O
Average molar mass: 192.11 g/mol
Monoisotopic mass: 192.01982763

Names & identifiers

Preferred name: 2-Fluoro-4-(trifluoromethyl)benzaldehyde
IUPAC: 2-fluoro-4-(trifluoromethyl)benzaldehyde
English name: 2-Fluoro-4-(trifluoromethyl)benzaldehyde
Molecular formula: C8H4F4O
Molecular weight: 192.11

Names & synonyms

2-Fluoro-4-(trifluoromethyl)benzaldehyde89763-93-9Benzaldehyde, 2-fluoro-4-(trifluoromethyl)-DTXSID10335113RefChem:87066DTXCID60286202618-296-0KFEHNXLFIGPWNB-UHFFFAOYSA-NC8H4F4OMFCD000613102-fluoro-4-trifluoromethylbenzaldehydeSCHEMBL153434

Show more names

à,à,à,2-tetrafluoro-p-tolualdehyde2-Fluoro-4-(trifluoromethyl)benzaldehy2-Fluoro-4-(trifluoromethyl)benzaldehyde97%2-Fluoro-4-(trifluoromethyl)benzaldehyde 97%ALPHA,ALPHA,ALPHA,2-TETRAFLUORO-P-TOLUALDEHYDE3-Fluoro-4-formylbenzotrifluoride, alpha,alpha,alpha,2-Tetrafluoro-p-tolualdehyde

AKOS005256321CS-W007958PS-8341H-P-FLUORO-DL-PHE-OMEHCLAM62135FT-0612322SCHEMBL2140819SBB064507

Database identifiers

CAS: 89763-93-9
PubChem CID: 522929
DTXSID: DTXSID10335113
EC Number: 618-296-0
Nikkaji: J829.242F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 189

Physicochemical properties

Boiling point: 118 · 118-119 °C (lit.)
Density: 1.41 g/mL · 1.41 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.45(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Liquid
color: Clear colorless
Specific Gravity: 1.41 · 1.41
Sensitive: Air Sensitive
BRN: 7703632 · 7703632
InChI: InChI=1S/C8H4F4O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-4H
InChIKey: KFEHNXLFIGPWNB-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(C(F)(F)F)C=C1F
CAS DataBase Reference: 89763 · 89763-93-9(CAS DataBase Reference)
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29130000 · 29130000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.