(2E)-1,3-diphenylprop-2-en-1-ol

• ChemBase ID: 152748
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: c1ccc(cc1)/C=C/C(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12,15-16H/b12-11+
• InChIKey: ORACYDGVNJGDMI-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,3-diphenylprop-2-en-1-ol
• IUPAC Traditional name: (2E)-1,3-diphenylprop-2-en-1-ol
• Synonyms: trans-1,3-Diphenyl-2-propen-1-ol; 反-1,3-二苯基-2-丙烯-1-醇

Database IDs

• CAS Number: 62668-02-4
• MDL Number: MFCD00239426
• Beilstein Number: 1951697
• PubChem SID: 162246891; 24867061
• PubChem CID: 5712032

CALCULATED PROPERTIES

• Acid pKa: 14.093731
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6000519
• LogD (pH = 7.4): 3.6000519
• Log P: 3.6000519
• Molar Refractivity: 67.4753 cm^3
• Polarizability: 25.971457 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C15H14O

DETAILS

Sigma Aldrich - 43200

Packaging
25 g in poly bottle