3-(2-hydroxyethoxy)benzaldehyde

• ChemBase ID: 31126
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)C=O
• InChI: InChI=1S/C9H10O3/c10-4-5-12-9-3-1-2-8(6-9)7-11/h1-3,6-7,10H,4-5H2
• InChIKey: LIUCHRXQRHVSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethoxy)benzaldehyde
• IUPAC Traditional name: 3-(2-hydroxyethoxy)benzaldehyde
• Synonyms: 3-(2-Hydroxy-ethoxy)-benzaldehyde

Database IDs

• CAS Number: 60345-97-3
• MDL Number: MFCD00191448
• PubChem SID: 160994433
• PubChem CID: 6453965

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8379749
• LogD (pH = 7.4): 0.83797485
• Log P: 0.8379749
• Molar Refractivity: 45.3975 cm^3
• Polarizability: 17.211117 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false