2-methyl-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}phenyl prop-2-enoate

• ChemBase ID: 134564
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: Cc1cc(ccc1OC(=O)C=C)/N=N/c1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: C=CC(=O)Oc1ccc(cc1C)/N=N/c1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c1-3-22(27)28-21-14-13-20(15-16(21)2)26-25-19-11-9-18(10-12-19)24-23-17-7-5-4-6-8-17/h3-15H,1H2,2H3
• InChIKey: IIXZSPSEXBAJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}phenyl prop-2-enoate
• IUPAC Traditional name: 2-methyl-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}phenyl prop-2-enoate
• Synonyms: Disperse Yellow 7 acrylate; 分散黄 7 丙烯酸酯

Database IDs

• CAS Number: 80839-78-7
• MDL Number: MFCD04974090
• PubChem SID: 162228840; 24880958
• PubChem CID: 4582075

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.8953376
• LogD (pH = 7.4): 7.895342
• Log P: 7.895342
• Molar Refractivity: 115.5173 cm^3
• Polarizability: 40.586838 Å^3
• Polar Surface Area: 75.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140.4-143.0 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: C6H5N=NC6H4N=NC6H3(CH3)OCOCH=CH2

DETAILS

Sigma Aldrich - 578916

General description
NLO material