4-(2,4-dichlorophenoxy)benzaldehyde

• ChemBase ID: 140805
• Molecular Formular: C13H8Cl2O2
• Molecular Mass: 267.10742
• Monoisotopic Mass: 265.99013486
• SMILES: c1cc(ccc1C=O)Oc1ccc(cc1Cl)Cl
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H8Cl2O2/c14-10-3-6-13(12(15)7-10)17-11-4-1-9(8-16)2-5-11/h1-8H
• InChIKey: URLOSHBYGSZBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(2,4-dichlorophenoxy)benzaldehyde
• Synonyms: 4-(2,4-Dichlorophenoxy)benzaldehyde; 4-(2,4-二氯苯氧基)苯甲醛

Database IDs

• CAS Number: 78725-51-6
• MDL Number: MFCD08276810
• PubChem SID: 24884514; 162235045
• PubChem CID: 16218115

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: 26.321424 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-43-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H3(Cl)2OC6H4CHO

DETAILS

Sigma Aldrich - 661252

Packaging
1, 5 g in glass bottle