2,3,5,6-Tetrafluorobenzaldehyde

HCID 601331CAS 19842-76-3

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Basic information

Standard SMILES: O=Cc1c(F)c(F)cc(F)c1F
InChIKey: YIRYOMXPMOLQSO-UHFFFAOYSA-N
Molecular formula: C7H2F4O
Average molar mass: 178.08 g/mol
Monoisotopic mass: 178.00417756

Names & identifiers

Preferred name: 2,3,5,6-Tetrafluorobenzaldehyde
IUPAC: 2,3,5,6-tetrafluorobenzaldehyde
English name: 2,3,5,6-TETRAFLUOROBENZALDEHYDE
Molecular formula: C7H2F4O
Molecular weight: 178.08

Names & synonyms

2,3,5,6-Tetrafluorobenzaldehyde19842-76-3DTXSID50345039RefChem:81369DTXCID50296113626-553-3YIRYOMXPMOLQSO-UHFFFAOYSA-NMFCD00167387Benzaldehyde, 2,3,5,6-tetrafluoro-SCHEMBL4411312,3,5,6-Tetrafluorobenzaldehyde, 97%AS-36734

Show more names

2,3,5,6-Tetrafluorobenzaldehyd2,3,5,6-Tetrafluorobenzaldehyde,97%2,3,5,6-Tetrafluorobenzaldehyde, 97% 1GR2,3,5,6-tetrafluorobenzenemethylaldehyde2,3,5,6-TETRAFLUOROBENZALDEHYDE ISO 9001：2015 REACH

SY050417CS-0157871T1898Z1203162139AM20030285FT-0609422A813989SCHEMBL3974422

Database identifiers

CAS: 19842-76-3
PubChem CID: 601331
DTXSID: DTXSID50345039
EC Number: 626-553-3
Nikkaji: J1.118.218F

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 161

Physicochemical properties

Boiling point: 178 °C · 178 °C (lit.)
Density: 1.525 g/mL · 1.525 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.469(lit.)
Flash point: 165 °F · 165 °F
storage temp.: Inert atmosphere,Room Temperature
form: clear liquid
color: Colorless to Light orange to Yellow
Specific Gravity: 1.525 · 1.525
InChI: 1S/C7H2F4O/c8-4-1-5(9)7(11)3(2-12)6(4)10/h1-2H
InChIKey: YIRYOMXPMOLQSO-UHFFFAOYSA-N
SMILES: Fc1cc(F)c(F)c(C=O)c1F
CAS DataBase Reference: 19842 · 19842-76-3(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 · 26-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: IRRITANT, AIR SENSITIVE
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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29130000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: IRRITANT, AIR SENSITIVE
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

Uses2,3,5,6-Tetrafluorobenzaldehyde was used in the preparation of 1,3-bis(2,4,6-trimethylphenyl)-2-(2,3,5,6-tetrafluorophenyl)imidazolidine and 1,3-dimethyl-2-(2,3,5,6-tetrafluorophenyl)imidazolidine.

General Description2,3,5,6-Tetrafluorobenzaldehyde is a polysubstituted benzaldehyde and was evaluated as a substrate of PmHNL (Prunus mume hydroxynitrile lyase). Reaction of 2,3,5,6-tetrafluorobenzaldehyde with dipyrromethane was reported.