3-(3,5-dichlorophenoxy)benzaldehyde

• ChemBase ID: 89661
• Molecular Formular: C13H8Cl2O2
• Molecular Mass: 267.10742
• Monoisotopic Mass: 265.99013486
• SMILES: O=Cc1cc(ccc1)Oc1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=Cc1cccc(c1)Oc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H8Cl2O2/c14-10-5-11(15)7-13(6-10)17-12-3-1-2-9(4-12)8-16/h1-8H
• InChIKey: BISWHYILBVQCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenoxy)benzaldehyde
• IUPAC Traditional name: 3-(3,5-dichlorophenoxy)benzaldehyde
• Synonyms: 3,5-Dichloro-3'-formyldiphenyl ether; 3-(3,5-Dichlorophenoxy)benzaldehyde; 3-(3,5-Dichlorophenoxy)benzaldehyde; 3-(3,5-二氯苯氧基)苯甲醛

Database IDs

• CAS Number: 81028-92-4
• EC Number: 279-661-4
• MDL Number: MFCD00003355
• PubChem SID: 162076524; 24851845
• PubChem CID: 688050

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: 26.31167 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-55 °C(lit.); 48-55°C
• Boiling Point: 125 °C/0.03 mmHg(lit.); 125°C/0.03mm
• Flash Point: >113 °C; >113°C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• 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, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: Cl2C6H3OC6H4CHO

DETAILS

Sigma Aldrich - 197742

Packaging
1 g in glass bottle