4-(3-chlorophenoxy)benzaldehyde

• ChemBase ID: 140579
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1cc(cc(c1)Cl)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C13H9ClO2/c14-11-2-1-3-13(8-11)16-12-6-4-10(9-15)5-7-12/h1-9H
• InChIKey: BGMYGFFWBQIXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 164522-90-1
• MDL Number: MFCD07365211
• PubChem SID: 162234822; 24884695
• PubChem CID: 10847214

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: 24.412195 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.235 g/mL at 25 °C
• Refractive Index: n20/D 1.619

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36-43-51/53
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%
• Linear Formula: ClC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 664812

Packaging
1 g in glass bottle