3-fluoro-5-methoxybenzaldehyde

• ChemBase ID: 68908
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)c1cc(cc(c1)OC)F
• Canonical SMILES: COc1cc(C=O)cc(c1)F
• InChI: InChI=1S/C8H7FO2/c1-11-8-3-6(5-10)2-7(9)4-8/h2-5H,1H3
• InChIKey: IBKNUJGSSUDSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-fluoro-5-methoxybenzaldehyde
• Synonyms: 3-Fluoro-5-methoxybenzaldehyde 97%; 3-Fluoro-5-methoxybenzaldehyde; 3-Fluoro-5-methoxybenzaldehyde; 3-氟-5-甲氧基苯甲醛

Database IDs

• CAS Number: 699016-24-5
• MDL Number: MFCD08741376
• PubChem SID: 162034638
• PubChem CID: 10796956

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: 14.455848 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-29°C; 24-29°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95+%; 97%; 98%