4-(2-hydroxyethoxy)benzaldehyde

• ChemBase ID: 18353
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C9H10O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7,10H,5-6H2
• InChIKey: VCDGTEZSUNFOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethoxy)benzaldehyde
• IUPAC Traditional name: 4-(2-hydroxyethoxy)benzaldehyde
• Synonyms: 4-(2-Hydroxy-ethoxy)-benzaldehyde

Database IDs

• CAS Number: 22042-73-5
• MDL Number: MFCD00191450
• PubChem SID: 160981660
• PubChem CID: 89178

CALCULATED PROPERTIES

• Log P: 0.8379749
• Molar Refractivity: 45.3975 cm^3
• Polarizability: 17.210524 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8379749
• LogD (pH = 7.4): 0.83797485

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false