4-fluoro-3-methoxybenzaldehyde

• ChemBase ID: 7357
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1c(c(cc(c1)C=O)OC)F
• Canonical SMILES: COc1cc(C=O)ccc1F
• InChI: InChI=1S/C8H7FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
• InChIKey: NALVGTOMKSKFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-fluoro-3-methoxybenzaldehyde
• Synonyms: 4-Fluoro-m-anisaldehyde; 3-Methoxy-4-fluorobenzaldehyde; 4-Fluoro-3-methoxybenzaldehyde; 4-Fluoro-3-methoxybenzaldehyde; 4-Fluoro-3-methoxybenzaldehyde 97%; 4-氟-3-甲氧基苯甲醛

Database IDs

• CAS Number: 128495-46-5
• MDL Number: MFCD00143320
• Beilstein Number: 5178063
• PubChem SID: 160970664; 24883898
• PubChem CID: 2737358

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: 14.45551 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.); 61-63°C; 61-63°C; 62 - 63°C
• Hydrophobicity(logP): 1.669

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: FC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 652687

Packaging
5, 25 g in glass bottle