1-methoxy-4-(6-phenylhexa-1,3,5-trien-1-yl)benzene

• ChemBase ID: 155858
• Molecular Formular: C19H18O
• Molecular Mass: 262.34562
• Monoisotopic Mass: 262.1357652
• SMILES: COc1ccc(cc1)/C=C/C=C/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C19H18O/c1-20-19-15-13-18(14-16-19)12-6-3-2-5-9-17-10-7-4-8-11-17/h2-16H,1H3
• InChIKey: WSZUPMMXEJRMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(6-phenylhexa-1,3,5-trien-1-yl)benzene
• IUPAC Traditional name: 1-methoxy-4-(6-phenylhexa-1,3,5-trien-1-yl)benzene
• Synonyms: 4′-Methoxydiphenylhexatriene; 1-(4-Methoxyphenyl)-6-phenylhexatriene

Database IDs

• CAS Number: 3893-10-5
• MDL Number: MFCD00674534
• Beilstein Number: 1968057
• PubChem SID: 162249996; 24883866
• PubChem CID: 5845775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.209847
• LogD (pH = 7.4): 5.209847
• Log P: 5.209847
• Molar Refractivity: 88.6132 cm^3
• Polarizability: 33.04458 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; chloroform: soluble; toluene: soluble
• Melting Point: 196-198 °C(lit.)
• Fluorescence: λex 380 nm; λem 443 nm in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C19H18O