3-(1,3-benzoxazol-2-yl)propanal

• ChemBase ID: 275482
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: n1c(oc2c1cccc2)CCC=O
• Canonical SMILES: O=CCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C10H9NO2/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h1-2,4-5,7H,3,6H2
• InChIKey: NIKSOAWAPOLTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)propanal
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)propanal
• Synonyms: 3-(1,3-benzoxazol-2-yl)propanal

Database IDs

• MDL Number: MFCD18917370
• PubChem SID: 164331392
• PubChem CID: 10442207

CALCULATED PROPERTIES

• Acid pKa: 12.6305895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1091758
• LogD (pH = 7.4): 1.109174
• Log P: 1.1091766
• Molar Refractivity: 47.1317 cm^3
• Polarizability: 19.420128 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.916

Product Information

• Purity: 95%