3-hydroxy-2-(prop-2-en-1-yl)benzaldehyde

• ChemBase ID: 79509
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=Cc1cccc(c1CC=C)O
• Canonical SMILES: C=CCc1c(O)cccc1C=O
• InChI: InChI=1S/C10H10O2/c1-2-4-9-8(7-11)5-3-6-10(9)12/h2-3,5-7,12H,1,4H2
• InChIKey: QVHRAGBOMUXWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(prop-2-en-1-yl)benzaldehyde
• IUPAC Traditional name: 3-hydroxy-2-(prop-2-en-1-yl)benzaldehyde
• Synonyms: 3-Hydroxy-2-(prop-2-en-1-yl)benzaldehyde; 2-Allyl-3-hydroxybenzaldehyde

Database IDs

• CAS Number: 79950-42-8
• MDL Number: MFCD00100646
• PubChem SID: 162044272
• PubChem CID: 2775156

CALCULATED PROPERTIES

• Acid pKa: 8.750138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4805112
• LogD (pH = 7.4): 2.4619079
• Log P: 2.4807537
• Molar Refractivity: 48.9102 cm^3
• Polarizability: 18.105412 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%