1-methyl-4-[(1E)-2-nitroprop-1-en-1-yl]benzene

• ChemBase ID: 9989
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=C\c1ccc(cc1)C)(/[N+](=O)[O-])\C
• Canonical SMILES: C/C(=C\c1ccc(cc1)C)/[N+](=O)[O-]
• InChI: InChI=1S/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3/b9-7+
• InChIKey: JEKFDNFWPBWEKO-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• IUPAC Traditional name: 1-methyl-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• Synonyms: 4-Methyl-β-methyl-β-nitrostyrene; 1-Methyl-4-(2-nitroprop-1-en-1-yl)benzene

Database IDs

• CAS Number: 29816-55-5; 52287-56-6
• MDL Number: MFCD00024817
• PubChem SID: 160973296
• PubChem CID: 684271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7224088
• LogD (pH = 7.4): 2.7224088
• Log P: 2.7224088
• Molar Refractivity: 51.9044 cm^3
• Polarizability: 19.343224 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%