4-(3-hydroxyprop-1-en-1-yl)phenol

• ChemBase ID: 128822
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: OC/C=C/c1ccc(O)cc1
• Canonical SMILES: OC/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2
• InChIKey: PTNLHDGQWUGONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyprop-1-en-1-yl)phenol; 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol
• IUPAC Traditional name: 4-hydroxycinnamyl alcohol; paracoumaryl alcohol
• Synonyms: Paracoumaryl alcohol; p-Coumaryl alcohol

Database IDs

• CAS Number: 3690-05-9
• PubChem SID: 162223126
• PubChem CID: 5280535
• Wikipedia Title: Paracoumaryl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 9.510115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5122042
• LogD (pH = 7.4): 1.5089086
• Log P: 1.5122464
• Molar Refractivity: 45.1734 cm^3
• Polarizability: 16.905619 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0