2,4,6-Trifluorobenzaldehyde

HCID 521845

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 58551-83-0
Standard SMILES: O=Cc1c(F)cc(F)cc1F
InChIKey: KPJIEPBITZLHPQ-UHFFFAOYSA-N
Molecular formula: C7H3F3O
Average molar mass: 160.09 g/mol
Monoisotopic mass: 160.01359938

Names & identifiers

Preferred name: 2,4,6-Trifluorobenzaldehyde
IUPAC: 2,4,6-trifluorobenzaldehyde
English name: 2,4,6-Trifluorobenzaldehyde
Molecular formula: C7H3F3O
Molecular weight: 160.09

Names & synonyms

2,4,6-Trifluorobenzaldehyde58551-83-0DTXSID20334753RefChem:82118DTXCID70285842642-474-7KPJIEPBITZLHPQ-UHFFFAOYSA-NMFCD00061197Benzaldehyde, 2,4,6-trifluoro-C7H3F3O2,4,6-trifluoro benzaldehydeAKOS005257321

Show more names

5-Bromo-3-chloroaniline2,4,6-Trilfuorobenzaldehyde2,4,6-Trifluorobenzaldehyde98%2,4,6-Trifluorobenzaldehyde,97%2,4,6-Trifluorobenzaldehyde 98%2,4,6-Trifluorobenzaldehyde AldrichCPR2,4,6-Trifluorobenzaldehyde ISO 9001：2015 REACH

CS-W0078842,4,6-Trifluorobenzaldehyde, AldrichCPRAC-16952AC-27961SY030336T2320Z3853699462,4,6-trifluoro-benzaldehyde

Database identifiers

CAS: 58551-83-0
PubChem CID: 521845
DTXSID: DTXSID20334753
EC Number: 642-474-7
Nikkaji: J2.649.855D

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 60 °C · 60 °C
Boiling point: 165 ℃ · 165℃
Density: 1.407 · 1.407
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: soluble in Methanol
form: Powder
color: White to slightly grey
Sensitive: Air Sensitive
BRN: 6800184 · 6800184
InChI: 1S/C7H3F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
InChIKey: KPJIEPBITZLHPQ-UHFFFAOYSA-N
SMILES: Fc1cc(F)c(C=O)c(F)c1
CAS DataBase Reference: 58551 · 58551-83-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 g-P305+P351+P338 · P280g-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

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 48 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

wgk: WGK 3
hs_code: 29130000
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P280g-P305+P351+P338

Chemistry & industry

Applications

Uses2,4,6-Trifluorobenzaldehyde is a type of fluorobenzaldehyde. It is an important organic chemical raw material and intermediate, and can be widely used in the synthesis of pesticides, pharmaceuticals, dyes and resins.