3-(4-chlorophenoxy)benzaldehyde

• ChemBase ID: 149010
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1cc(cc(c1)Oc1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO2/c14-11-4-6-12(7-5-11)16-13-3-1-2-10(8-13)9-15/h1-9H
• InChIKey: MYQFRCYBOOWGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)benzaldehyde
• IUPAC Traditional name: 3-(4-chlorophenoxy)benzaldehyde
• Synonyms: 3-(4-Chlorophenoxy)benzaldehyde; 3-(4-氯苯氧基)苯甲醛

Database IDs

• CAS Number: 69770-20-3
• EC Number: 274-108-3
• MDL Number: MFCD00003357
• PubChem SID: 24851684; 162243179
• PubChem CID: 616015

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: 24.404516 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125 °C/0.1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.213 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.608(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 195308

Packaging
10 g in glass bottle