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

• ChemBase ID: 108649
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C/C=C/Cc1ccc(O)cc1
• Canonical SMILES: C/C=C/Cc1ccc(cc1)O
• InChI: InChI=1S/C10H12O/c1-2-3-4-9-5-7-10(11)8-6-9/h2-3,5-8,11H,4H2,1H3
• InChIKey: CHQPRDVSUIJJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(but-2-en-1-yl)phenol
• IUPAC Traditional name: 4-(2-butenyl)phenol
• Synonyms: P-CROTYLPHENOL

Database IDs

• CAS Number: 13037-71-3
• PubChem SID: 162089219
• PubChem CID: 221736

CALCULATED PROPERTIES

• Acid pKa: 9.501467
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.154843
• LogD (pH = 7.4): 3.1514816
• Log P: 3.1548862
• Molar Refractivity: 47.9997 cm^3
• Polarizability: 18.086653 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208193

MP Biomedicals Rare Chemical collection