2-fluoro-4,5-dimethoxybenzaldehyde

• ChemBase ID: 100388
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O(c1cc(c(cc1OC)C=O)F)C
• Canonical SMILES: COc1cc(C=O)c(cc1OC)F
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-fluoro-4,5-dimethoxybenzaldehyde
• Synonyms: 6-Fluoroveratraldehyde; 4-Fluoro-5-formylcatechol dimethyl ether; 4,5-Dimethoxy-2-fluorobenzaldehyde; 6-Fluoroveratraldehyde; 2-Fluoro-4,5-dimethoxy benzaldehyde; 4,5-Dimethoxy-2-fluorobenzaldehyde; 2-Fluoro-4,5-dimethoxybenzaldehyde; 6-氟藜芦醛; 6-氟藜芦醛 98+%

Database IDs

• CAS Number: 71924-62-4
• EC Number: 000-000-0
• MDL Number: MFCD00061108
• Beilstein Number: 2109343
• PubChem SID: 24861583; 162087374
• PubChem CID: 603595

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5131075
• LogD (pH = 7.4): 1.5131075
• Log P: 1.5131075
• Molar Refractivity: 45.7848 cm^3
• Polarizability: 17.014914 Å^3
• Polar Surface Area: 35.53 Å^2

PROPERTIES

Physical Property

• Melting Point: 93-97 °C(lit.); 93-98°C; 98-100°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Linear Formula: FC6H2-3,4-(OCH3)2CHO

DETAILS

Sigma Aldrich - 348546

Packaging
1 g in glass bottle