CAS 79418-78-3 3-Fluoro-4-hydroxy-5-methoxybenzaldehyde (HCID 598452)

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Basic information

CAS: 79418-78-3
Standard SMILES: COc1cc(C=O)cc(F)c1O
InChIKey: OOGOFUKAJDPHDJ-UHFFFAOYSA-N
Molecular formula: C8H7FO3
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.0379223

Names & identifiers

Preferred name: 3-Fluoro-4-hydroxy-5-methoxybenzaldehyde
IUPAC: 3-fluoro-4-hydroxy-5-methoxybenzaldehyde
English name: 3-FLUORO-4-HYDROXY-5-METHOXYBENZALDEHYDE
Molecular formula: C8H7FO3
Molecular weight: 170.14

Names & synonyms

3-Fluoro-4-hydroxy-5-methoxybenzaldehyde79418-78-3DTXSID70344640RefChem:93909DTXCID80295715624-138-15-FluorovanillinMFCD02683560Benzaldehyde, 3-fluoro-4-hydroxy-5-methoxy-3-fluoro-4-hydroxy-5-methoxy-benzaldehyde3-Fluoro-4-hydroxy-5-methoxybenzene3-fluoro-4-hydroxy-5-methoxy benzaldehyde

Show more names

3-FLUORO-4-HYDROXY-5-METHOXYBENZALDEHYD&

CL8325AKOS0052571663-Fluoro-4-hydroxy-5-methoxybenzaldehyde #3-Fluoro-4-hydroxy-5-methoxybenzaldehyde, 97%3-Fluoro-4-hydroxy-5-methoxybenzaldehyde; 3-Fluoro-5-methoxy-4-hydroxybenzaldehyde; 5-Fluoro-4-hydroxy-3-methoxybenzaldehyde; 5-Fluorovanillin;AM84048A9908FT-0601958

Database identifiers

CAS: 79418-78-3
PubChem CID: 598452
DTXSID: DTXSID70344640
EC Number: 624-138-1

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 114 · 114-118 °C (lit.)
Boiling point: 114 · 114-118℃
Density: 1.331 · 1.331±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 6.54 · 6.54±0.23(Predicted)
form: Powder
color: Yelloe to pale brown
Sensitive: Air Sensitive
InChI: InChI=1S/C8H7FO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey: OOGOFUKAJDPHDJ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=C(O)C(F)=C1

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 41 reports by companies from 4 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: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2913000090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses3-Fluoro-4-hydroxy-5-methoxybenzaldehyde is a reagent in the synthesis of series of caffeic acid phenethyl amide (CAPA) fluorinated derivatives.

Uses3-Fluoro-4-hydroxy-5-methoxybenzaldehyde may be used to synthesize 3-(3-fluoro-4-hydroxy-5-methoxyphenyl)-N-phenethylacrylamide and 4-[(4-hydroxy-3-fluoro-5-methoxy-benzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one.

General Description3-Fluoro-4-hydroxy-5-methoxybenzaldehyde is an aryl fluorinated building block.