3-({4-[2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)propanenitrile

• ChemBase ID: 157110
• Molecular Formular: C17H15Cl2N5O2
• Molecular Mass: 392.2393
• Monoisotopic Mass: 391.06028011
• SMILES: CCN(CCC#N)c1ccc(cc1)/N=N/c1c(cc(cc1Cl)[N+](=O)[O-])Cl
• Canonical SMILES: N#CCCN(c1ccc(cc1)/N=N/c1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC
• InChI: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
• InChIKey: KHZRTXVUEZJYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)propanenitrile
• IUPAC Traditional name: 3-({4-[2-(2,6-dichloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)propanenitrile
• Synonyms: 3-[4-(2,6-Dichloro-4-nitrophenylazo)-N-ethylanilino]propionitrile; Disperse Orange 37; 3-[4-(2,6-二氯-4-硝基苯基)偶氮]苯基]乙氨基]-丙腈; 分散橙 37

Database IDs

• CAS Number: 13301-61-6
• EC Number: 236-325-1
• MDL Number: MFCD00181820
• Beilstein Number: 6348868
• PubChem SID: 24852932; 24873356; 162251247
• PubChem CID: 83322

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.76397
• LogD (pH = 7.4): 5.7649965
• Log P: 5.76501
• Molar Refractivity: 106.2518 cm^3
• Polarizability: 37.509823 Å^3
• Polar Surface Area: 97.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: analytical standard; for microscopy
• Empirical Formula (Hill Notation): C17H15Cl2N5O2

DETAILS

Sigma Aldrich - 21603

Other Notes
Dye standard for the assay of allergy-inducing dyes in textiles 1,2