3,5-dichloro-4-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 144048
• Molecular Formular: C10H6Cl2O2
• Molecular Mass: 229.05944
• Monoisotopic Mass: 227.97448479
• SMILES: C#CCOc1c(cc(cc1Cl)C=O)Cl
• Canonical SMILES: C#CCOc1c(Cl)cc(cc1Cl)C=O
• InChI: InChI=1S/C10H6Cl2O2/c1-2-3-14-10-8(11)4-7(6-13)5-9(10)12/h1,4-6H,3H2
• InChIKey: GBYFSVNODFASGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3,5-dichloro-4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3,5-Dichloro-4-(prop-2-yn-1-yloxy)benzaldehyde; 3,5-dichloro-4-(prop-2-yn-1-yloxy)benzaldehyde

Database IDs

• CAS Number: 426229-84-7
• MDL Number: MFCD02604916
• PubChem SID: 162238265
• PubChem CID: 2162038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9642494
• LogD (pH = 7.4): 2.9642494
• Log P: 2.9642494
• Molar Refractivity: 56.295 cm^3
• Polarizability: 21.183636 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H6Cl2O2

DETAILS

Sigma Aldrich - CBR00206

Other Notes
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