2-(4-chlorophenoxy)-6-fluorobenzaldehyde

• ChemBase ID: 297642
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: c1cc(c(c(c1)F)C=O)Oc1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c(cccc1F)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H8ClFO2/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-8H
• InChIKey: JEPXYNGAXLVUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-6-fluorobenzaldehyde
• IUPAC Traditional name: 2-(4-chlorophenoxy)-6-fluorobenzaldehyde
• Synonyms: 2-(4-Chlorophenoxy)-6-fluorobenzaldehyde; 2-(4-氯苯氧基)-6-氟苯甲醛

Database IDs

• CAS Number: 902836-82-2
• MDL Number: MFCD08061024
• PubChem SID: 180683173
• PubChem CID: 42553314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.932782
• LogD (pH = 7.4): 3.932782
• Log P: 3.932782
• Molar Refractivity: 63.904 cm^3
• Polarizability: 24.110271 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 98%