1-(4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}-3-nitrophenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 157326
• Molecular Formular: C30H41F3N4O3
• Molecular Mass: 562.6667496
• Monoisotopic Mass: 562.31307585
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])C(=O)C(F)(F)F
• Canonical SMILES: CCCCCCCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])C(=O)C(F)(F)F)CCCCCCCC
• InChI: InChI=1S/C30H41F3N4O3/c1-3-5-7-9-11-13-21-36(22-14-12-10-8-6-4-2)26-18-16-25(17-19-26)34-35-27-20-15-24(23-28(27)37(39)40)29(38)30(31,32)33/h15-20,23H,3-14,21-22H2,1-2H3
• InChIKey: JJAZMIJAVAHTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}-3-nitrophenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}-3-nitrophenyl)-2,2,2-trifluoroethanone
• Synonyms: Chromoreactand CR-546; 4′-Dioctylamino-2-nitro-4-trifluoroacetylazobenzene; 4′-二辛氨基-2-硝基-4-三氟乙酰基偶氮苯

Database IDs

• CAS Number: 684281-90-1
• MDL Number: MFCD06798165
• PubChem SID: 162251463; 24846216
• PubChem CID: 12989301

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 11.244954
• LogD (pH = 7.4): 11.320438
• Log P: 11.321491
• Molar Refractivity: 158.0985 cm^3
• Polarizability: 56.920757 Å^3
• Polar Surface Area: 90.85 Å^2
• Rotatable Bonds: 20
• 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

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C30H41F3N4O3

DETAILS

Sigma Aldrich - 08709

General description
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Other Notes
Chromoreactand which is 20x more sensitive than ETH 40011
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH