4-fluoro-2-methoxybenzaldehyde

• ChemBase ID: 100063
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: O=Cc1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C=O
• InChI: InChI=1S/C8H7FO2/c1-11-8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
• InChIKey: PTKRQIRPNNIORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxybenzaldehyde
• IUPAC Traditional name: 4-fluoro-2-methoxybenzaldehyde
• Synonyms: 5-Fluoro-2-formylanisole; 5-Fluoro-2-formylphenyl methyl ether; 4-Fluoro-2-methoxybenzaldehyde 99%; 4-Fluoro-2-methoxybenzaldehyde; 2-Methoxy-4-fluorobenzaldehyde; 4-Fluoro-2-methoxybenzaldehyde; 4-氟-2-甲氧基苯甲醛

Database IDs

• CAS Number: 450-83-9
• MDL Number: MFCD00143318
• PubChem SID: 162086355
• PubChem CID: 2774537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6707789
• LogD (pH = 7.4): 1.6707789
• Log P: 1.6707789
• Molar Refractivity: 39.3216 cm^3
• Polarizability: 14.457015 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60°C; 60-62°C

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%; 98%