4-(prop-2-en-1-yl)phenol

• ChemBase ID: 126487
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C=CCc1ccc(O)cc1
• Canonical SMILES: C=CCc1ccc(cc1)O
• InChI: InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2
• InChIKey: RGIBXDHONMXTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: chavicol
• Synonyms: Chavicol; Dehydrodichavicol; 5,5'-Diallyl-2,2'-dihydroxybiphenyl; 5,5'-Diallyl-2,2'-biphenyldiol; Magnolol

Database IDs

• CAS Number: 501-92-8; 528-43-8
• PubChem SID: 162220820
• PubChem CID: 72300; 68148
• CHEBI ID: 50158
• CHEMBL: 108862; 180920
• Chemspider ID: 61456
• Unique Ingredient Identifier: Q5ER4K6969
• Wikipedia Title: Chavicol; Magnolol

CALCULATED PROPERTIES

• Acid pKa: 9.501473
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7682083
• LogD (pH = 7.4): 2.7648466
• Log P: 2.7682512
• Molar Refractivity: 42.3262 cm^3
• Polarizability: 16.239836 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C
• Boiling Point: 238 °C; 123 °C at 16 mmHg
• Density: 1.020 g/cm^3