1-(2-nitroethenyl)-4-(propan-2-yl)benzene

• ChemBase ID: 85558
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: [N+](=O)(/C=C/c1ccc(cc1)C(C)C)[O-]
• Canonical SMILES: CC(c1ccc(cc1)/C=C/[N+](=O)[O-])C
• InChI: InChI=1S/C11H13NO2/c1-9(2)11-5-3-10(4-6-11)7-8-12(13)14/h3-9H,1-2H3
• InChIKey: PLOZMGIWCWVROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitroethenyl)-4-(propan-2-yl)benzene; 1-[(E)-2-nitroethenyl]-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-4-(2-nitroethenyl)benzene; 1-isopropyl-4-[(E)-2-nitroethenyl]benzene
• Synonyms: 1-(4-Isopropylphenyl)-2-nitroethylene; 4-Isopropyl-beta-nitrostyrene; 1-isopropyl-4-(2-nitrovinyl)benzene; 4-异丙基-β-硝基苯乙烯

Database IDs

• CAS Number: 42139-37-7
• MDL Number: MFCD00085100
• PubChem SID: 162072674
• PubChem CID: 5702924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3816571
• LogD (pH = 7.4): 3.3816571
• Log P: 3.3816571
• Molar Refractivity: 55.2349 cm^3
• Polarizability: 21.183556 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%