4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}-3-nitrobenzaldehyde

• ChemBase ID: 156873
• Molecular Formular: C29H42N4O3
• Molecular Mass: 494.66878
• Monoisotopic Mass: 494.32569122
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])C=O
• Canonical SMILES: CCCCCCCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])C=O)CCCCCCCC
• InChI: InChI=1S/C29H42N4O3/c1-3-5-7-9-11-13-21-32(22-14-12-10-8-6-4-2)27-18-16-26(17-19-27)30-31-28-20-15-25(24-34)23-29(28)33(35)36/h15-20,23-24H,3-14,21-22H2,1-2H3
• InChIKey: GOBXXSMKFPJVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-{2-[4-(dioctylamino)phenyl]diazen-1-yl}-3-nitrobenzaldehyde
• Synonyms: 4-[4-(Dioctylamino)-phenylazo]-3-nitro-benzaldehyde; Chromoionophore CR-514; Bisulfite ionophore; 4-[4-(二辛基氨基)-苯偶氮基]-3-硝基-苯甲醛; 生色离子载体 CR-514; 亚硫酸氢盐离子载体

Database IDs

• CAS Number: 497151-94-7
• MDL Number: MFCD06201024
• PubChem SID: 162251010; 24890178
• PubChem CID: 16218807

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.267466
• LogD (pH = 7.4): 10.342964
• Log P: 10.344017
• Molar Refractivity: 153.2695 cm^3
• Polarizability: 55.919773 Å^3
• Polar Surface Area: 90.85 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

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C29H42N4O3

DETAILS

Sigma Aldrich - 95647

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Chromoionophore for the selective detection of HSO3- which changes color from pink to orange in the presence of bisulfite (formation of aldehyde sulfoxylate)1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH