2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl prop-2-enoate

• ChemBase ID: 151624
• Molecular Formular: C19H19ClN4O4
• Molecular Mass: 402.83156
• Monoisotopic Mass: 402.10948279
• SMILES: CCN(CCOC(=O)C=C)c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccc(cc1Cl)[N+](=O)[O-])CCOC(=O)C=C
• InChI: InChI=1S/C19H19ClN4O4/c1-3-19(25)28-12-11-23(4-2)15-7-5-14(6-8-15)21-22-18-10-9-16(24(26)27)13-17(18)20/h3,5-10,13H,1,4,11-12H2,2H3
• InChIKey: MXXVPCCKVUYGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl prop-2-enoate
• IUPAC Traditional name: 2-({4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl prop-2-enoate
• Synonyms: Disperse Red 13 acrylate; 分散红 13 丙烯酸酯

Database IDs

• CAS Number: 10462-94-9
• MDL Number: MFCD04040789
• PubChem SID: 162245775; 24880567
• PubChem CID: 4260109

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.128323
• LogD (pH = 7.4): 6.1286654
• Log P: 6.1286697
• Molar Refractivity: 111.7752 cm^3
• Polarizability: 39.93498 Å^3
• Polar Surface Area: 100.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74-79 °C(lit.)
• Absorption Wavelength: λmax 202 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C19H19ClN4O4

DETAILS

Sigma Aldrich - 570443

General description
NLO material
Packaging
250 mg in glass bottle