1-docosyl-4-[2-(4-hydroxyphenyl)ethenyl]pyridin-1-ium bromide

• ChemBase ID: 158549
• Molecular Formular: C35H56BrNO
• Molecular Mass: 586.72924
• Monoisotopic Mass: 585.35452742
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)O.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)/C=C/c1ccc(cc1)O.[Br-]
• InChI: InChI=1S/C35H55NO.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(37)27-25-33;/h22-29,31-32H,2-21,30H2,1H3;1H
• InChIKey: UMFHSVIHWZOGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-docosyl-4-[2-(4-hydroxyphenyl)ethenyl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-docosyl-4-[2-(4-hydroxyphenyl)ethenyl]pyridin-1-ium bromide
• Synonyms: 1-Docosyl-4-(4-hydroxystyryl)pyridinium bromide

Database IDs

• CAS Number: 138224-69-8
• MDL Number: MFCD00075483
• PubChem SID: 24862713; 162252685
• PubChem CID: 11563311

CALCULATED PROPERTIES

• Acid pKa: 9.4958
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.174572
• LogD (pH = 7.4): 8.171166
• Log P: 8.174616
• Molar Refractivity: 164.1838 cm^3
• Polarizability: 64.042984 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)
• Absorption Wavelength: λmax 394 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Empirical Formula (Hill Notation): C35H56BrNO

DETAILS

Sigma Aldrich - 366846

Application
NLO material