1-(4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}phenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 157260
• Molecular Formular: C30H42F3N3O
• Molecular Mass: 517.6691896
• Monoisotopic Mass: 517.32799764
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)C(F)(F)F
• Canonical SMILES: CCCCCCCCN(c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)C(F)(F)F)CCCCCCCC
• InChI: InChI=1S/C30H42F3N3O/c1-3-5-7-9-11-13-23-36(24-14-12-10-8-6-4-2)28-21-19-27(20-22-28)35-34-26-17-15-25(16-18-26)29(37)30(31,32)33/h15-22H,3-14,23-24H2,1-2H3
• InChIKey: LSDDSJZBINXBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}phenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}phenyl)-2,2,2-trifluoroethanone
• Synonyms: ETH 4001; N,N-Dioctyl-4-[4-(trifluoroacetyl)phenylazo]aniline; Chromoionophore XV; 4-(Dioctylamino)-4′-(trifluoroacetyl)azobenzene; N,N-二辛基-4-[4-(三氟乙酰基)苯偶氮]苯胺; 生色离子载体 XV; 4-(二辛氨基)-4′-(三氟乙酰基)偶氮苯

Database IDs

• CAS Number: 193154-07-3
• MDL Number: MFCD05865255
• PubChem SID: 24851192; 162251397
• PubChem CID: 9827936

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.304061
• LogD (pH = 7.4): 11.380441
• Log P: 11.381507
• Molar Refractivity: 150.7738 cm^3
• Polarizability: 54.979042 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

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%; ≥98.0% (NMR)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C30H42F3N3O

DETAILS

Sigma Aldrich - 18596

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Dye employed in sensors for amines1,2; Preparation of a membrane with high sensitivity for humidity3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH