3-chloro-4-ethoxy-5-fluorobenzaldehyde

• ChemBase ID: 297039
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: CCOc1c(cc(cc1Cl)C=O)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)C=O
• InChI: InChI=1S/C9H8ClFO2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-5H,2H2,1H3
• InChIKey: PFMVCTKZAPAVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxy-5-fluorobenzaldehyde
• IUPAC Traditional name: 3-chloro-4-ethoxy-5-fluorobenzaldehyde
• Synonyms: 3-Chloro-4-ethoxy-5-fluorobenzaldehyde, JRD; 3-氯-4-乙氧基-5-氟苯甲醛, JRD

Database IDs

• MDL Number: MFCD06246181
• PubChem SID: 180682570
• PubChem CID: 20112065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6316314
• LogD (pH = 7.4): 2.6316314
• Log P: 2.6316314
• Molar Refractivity: 48.875 cm^3
• Polarizability: 18.249687 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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: P280G-P305+P351+P338

Product Information

• Purity: 97%