1-tert-butyl-4-(2-nitroethenyl)benzene

• ChemBase ID: 242588
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: [N+](=O)(/C=C/c1ccc(C(C)(C)C)cc1)[O-]
• Canonical SMILES: CC(c1ccc(cc1)/C=C/[N+](=O)[O-])(C)C
• InChI: InChI=1S/C12H15NO2/c1-12(2,3)11-6-4-10(5-7-11)8-9-13(14)15/h4-9H,1-3H3
• InChIKey: IJWOILQYJXJHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1-tert-butyl-4-(2-nitroethenyl)benzene
• Synonyms: 1-tert-butyl-4-(2-nitroethenyl)benzene

Database IDs

• MDL Number: MFCD00176730
• PubChem SID: 164298498
• PubChem CID: 5702504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6724043
• LogD (pH = 7.4): 3.6724043
• Log P: 3.6724043
• Molar Refractivity: 60.7142 cm^3
• Polarizability: 23.025229 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 4.045

Product Information

• Purity: 95%