2-chloro-6-(2,3,6-trimethylphenoxy)benzaldehyde

• ChemBase ID: 275695
• Molecular Formular: C16H15ClO2
• Molecular Mass: 274.7421
• Monoisotopic Mass: 274.0760574
• SMILES: c1(Oc2c(c(Cl)ccc2)C=O)c(c(ccc1C)C)C
• Canonical SMILES: O=Cc1c(Cl)cccc1Oc1c(C)ccc(c1C)C
• InChI: InChI=1S/C16H15ClO2/c1-10-7-8-11(2)16(12(10)3)19-15-6-4-5-14(17)13(15)9-18/h4-9H,1-3H3
• InChIKey: MNXMXTVFYFHNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2,3,6-trimethylphenoxy)benzaldehyde
• IUPAC Traditional name: 2-chloro-6-(2,3,6-trimethylphenoxy)benzaldehyde
• Synonyms: 2-chloro-6-(2,3,6-trimethylphenoxy)benzaldehyde

Database IDs

• MDL Number: MFCD12542811
• PubChem SID: 164331605
• PubChem CID: 43167605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.330344
• LogD (pH = 7.4): 5.330344
• Log P: 5.330344
• Molar Refractivity: 78.8112 cm^3
• Polarizability: 29.723925 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.876

Product Information

• Purity: 95%