2-Fluoro-4,5-dimethoxybenzaldehyde

HCID 603595

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 71924-62-4
Standard SMILES: COc1cc(F)c(C=O)cc1OC
InChIKey: IBBYQNVXKFMSSI-UHFFFAOYSA-N
Molecular formula: C9H9FO3
Average molar mass: 184.16 g/mol
Monoisotopic mass: 184.05357237

Names & identifiers

Preferred name: 2-Fluoro-4,5-dimethoxybenzaldehyde
IUPAC: 2-fluoro-4,5-dimethoxybenzaldehyde
English name: 6-FLUOROVERATRALDEHYDE
Molecular formula: C9H9FO3
Molecular weight: 184.16

Names & synonyms

2-Fluoro-4,5-dimethoxybenzaldehyde71924-62-4DTXSID50345312RefChem:472274DTXCID60296386676-950-06-Fluoroveratraldehyde4,5-DIMETHOXY-2-FLUOROBENZALDEHYDEMFCD000611082-fluoro-4,5-dimethoxy-benzaldehyde6-Fluoroveratraldehyde, 97%CK2097

Show more names

6-Fluoroveratraldehyde,97%6-FLUOROVERATRALDEHYDE, 98+%3,4-DIMETHOXY-6-FLUOROBENZALDEHYDE6-Fluoro-3,4-dimethoxybenzaldehydeBenzaldehyde,2-fluoro-4,5-dimethoxy-2-Fluoro-4,5-dimethoxybenzaldehyde>4,5-Dimethoxy-2-fluorobenzaldehyde~2-Fluoro-4,5-dimethoxybenzaldehyde

F0441Benzaldehyde, 2-fluoro-4,5-dimethoxy-BCP15308FT-0621141A837360SCHEMBL71268SCHEMBL296364104.5-dimethoxy-2-fluorobenzaldehyde

Database identifiers

CAS: 71924-62-4
PubChem CID: 603595
DTXSID: DTXSID50345312
EC Number: 676-950-0
Nikkaji: J574.373G

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 93 · 93-97 °C(lit.)
Boiling point: 273.3 · 273.3±35.0 °C(Predicted)
Density: 1.201 · 1.201±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
form: powder to crystal
color: White to Light yellow
Sensitive: Air Sensitive
BRN: 2109343 · 2109343
InChI: InChI=1S/C9H9FO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
InChIKey: IBBYQNVXKFMSSI-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=C(OC)C=C1F
CAS DataBase Reference: 71924 · 71924-62-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29122900 · 29122900

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 6 reports by companies from 3 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: 3
hs_code: 29122900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses6-Fluoroveratraldehyde is used in the preparation of 6-[18F]fluoroveratraldehyde via nucleophilic aromatic substitution by [18F]fluoride. It is also used in the preparation of key metabolites of 6-fluoro-DOPA.