3-(3,4-dichlorophenoxy)benzaldehyde

• ChemBase ID: 89660
• Molecular Formular: C13H8Cl2O2
• Molecular Mass: 267.10742
• Monoisotopic Mass: 265.99013486
• SMILES: O=Cc1cc(ccc1)Oc1ccc(c(c1)Cl)Cl
• Canonical SMILES: O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H
• InChIKey: ABQHJSHFFLAGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenoxy)benzaldehyde
• IUPAC Traditional name: 3-(3,4-dichlorophenoxy)benzaldehyde
• Synonyms: 3-(3,4-Dichlorophenoxy)benzaldehyde; 3-(3,4-Dichlorophenoxy)benzaldehyde; 3-(3,4-二氯苯氧基)苯甲醛

Database IDs

• CAS Number: 79124-76-8
• EC Number: 279-069-6
• MDL Number: MFCD00003354
• PubChem SID: 162076523; 24851724
• PubChem CID: 157289

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: 26.33121 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153 °C/0.2 mmHg(lit.); 153°C/0.2mm
• Flash Point: >113 °C; >235.4 °F
• Density: 1.348 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.619(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 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: Eyeshields, Gloves

Product Information

• Purity: 94%
• Linear Formula: Cl2C6H3OC6H4CHO

DETAILS

Sigma Aldrich - 195901

Packaging
5 g in glass bottle