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

• ChemBase ID: 151625
• Molecular Formular: C20H21ClN4O4
• Molecular Mass: 416.85814
• Monoisotopic Mass: 416.12513285
• SMILES: CCN(CCOC(=O)C(=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)C
• InChI: InChI=1S/C20H21ClN4O4/c1-4-24(11-12-29-20(26)14(2)3)16-7-5-15(6-8-16)22-23-19-10-9-17(25(27)28)13-18(19)21/h5-10,13H,2,4,11-12H2,1,3H3
• InChIKey: UJXGDBTUUWCZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82701-58-4
• EC Number: 280-012-2
• MDL Number: MFCD04040790
• PubChem SID: 24880568; 162245776
• PubChem CID: 5146818

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.5238733
• LogD (pH = 7.4): 6.524216
• Log P: 6.5242205
• Molar Refractivity: 116.1323 cm^3
• Polarizability: 41.766815 Å^3
• Polar Surface Area: 100.08 Å^2
• Rotatable Bonds: 10

PROPERTIES

Physical Property

• Melting Point: 66-71 °C(lit.)
• Absorption Wavelength: λmax 204 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): C20H21ClN4O4

DETAILS

Sigma Aldrich - 570451

General description
NLO material
Packaging
1 g in glass bottle