2-(3-chlorophenoxy)benzaldehyde

• ChemBase ID: 40270
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1(Oc2cc(Cl)ccc2)c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1Oc1cccc(c1)Cl
• InChI: InChI=1S/C13H9ClO2/c14-11-5-3-6-12(8-11)16-13-7-2-1-4-10(13)9-15/h1-9H
• InChIKey: JEPWDAWNQGZIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)benzaldehyde
• IUPAC Traditional name: 2-(3-chlorophenoxy)benzaldehyde
• Synonyms: 2-(3-Chlorophenoxy)benzenecarbaldehyde

Database IDs

• CAS Number: 181297-72-3
• MDL Number: MFCD01568769
• PubChem SID: 162045033
• PubChem CID: 2763428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.79008
• LogD (pH = 7.4): 3.79008
• Log P: 3.79008
• Molar Refractivity: 63.6876 cm^3
• Polarizability: 24.414701 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C
• Boiling Point: 130 - 132 °C @ 0.05mm Hg; 130-132°C/0.05mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%