(2E)-3-(4-methoxyphenyl)prop-2-en-1-ol

• ChemBase ID: 42280
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=C\CO)/c1ccc(cc1)OC
• Canonical SMILES: OC/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+
• InChIKey: NYICIIFSBJOBKE-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)prop-2-en-1-ol
• Synonyms: 3-(4-Methoxyphenyl)-2-propen-1-ol

Database IDs

• CAS Number: 17581-85-0
• MDL Number: MFCD00182606
• PubChem SID: 162047043
• PubChem CID: 5314180

CALCULATED PROPERTIES

• Acid pKa: 15.623213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6581404
• LogD (pH = 7.4): 1.6581404
• Log P: 1.6581404
• Molar Refractivity: 49.6557 cm^3
• Polarizability: 18.822567 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%