3-chloro-5-ethoxy-4-hydroxybenzaldehyde

• ChemBase ID: 233020
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: c1(c(cc(cc1OCC)C=O)Cl)O
• Canonical SMILES: CCOc1cc(C=O)cc(c1O)Cl
• InChI: InChI=1S/C9H9ClO3/c1-2-13-8-4-6(5-11)3-7(10)9(8)12/h3-5,12H,2H2,1H3
• InChIKey: HXWPHQVLVFUYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethoxy-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-ethoxy-4-hydroxybenzaldehyde
• Synonyms: 3-chloro-5-ethoxy-4-hydroxybenzaldehyde

Database IDs

• CAS Number: 70842-33-0
• MDL Number: MFCD01169245
• PubChem SID: 164288930
• PubChem CID: 2063824

CALCULATED PROPERTIES

• Acid pKa: 6.3932843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1335857
• LogD (pH = 7.4): 1.1740229
• Log P: 2.1853642
• Molar Refractivity: 50.6395 cm^3
• Polarizability: 19.139744 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%