2-(2,4-dichlorophenoxy)benzaldehyde

• ChemBase ID: 40269
• Molecular Formular: C13H8Cl2O2
• Molecular Mass: 267.10742
• Monoisotopic Mass: 265.99013486
• SMILES: O(c1c(cc(cc1)Cl)Cl)c1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H8Cl2O2/c14-10-5-6-13(11(15)7-10)17-12-4-2-1-3-9(12)8-16/h1-8H
• InChIKey: AEAYPCKDEZKJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)benzaldehyde
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)benzaldehyde
• Synonyms: 2-(2,4-Dichlorophenoxy)benzenecarbaldehyde

Database IDs

• CAS Number: 86309-06-0
• MDL Number: MFCD01568767
• PubChem SID: 162045032
• PubChem CID: 2763427

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3941245
• LogD (pH = 7.4): 4.3941245
• Log P: 4.3941245
• Molar Refractivity: 68.4924 cm^3
• Polarizability: 26.323927 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C
• Boiling Point: 147°C/0.1mm; 58 - 60 147 °C @ 0.1mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%