1-fluoro-4-(2-nitroprop-1-en-1-yl)benzene

• ChemBase ID: 96332
• Molecular Formular: C9H8FNO2
• Molecular Mass: 181.1637232
• Monoisotopic Mass: 181.05390672
• SMILES: [N+](=O)(/C(=C/c1ccc(cc1)F)/C)[O-]
• Canonical SMILES: C/C(=C\c1ccc(cc1)F)/[N+](=O)[O-]
• InChI: InChI=1S/C9H8FNO2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-6H,1H3
• InChIKey: VOAXWARMFBBINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(2-nitroprop-1-en-1-yl)benzene; 1-fluoro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• IUPAC Traditional name: 1-fluoro-4-(2-nitroprop-1-en-1-yl)benzene; 1-fluoro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• Synonyms: 1-fluoro-4-(2-nitroprop-1-enyl)benzene

Database IDs

• CAS Number: 775-31-5
• MDL Number: MFCD00176414
• PubChem SID: 162082981
• PubChem CID: 5371949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3423893
• LogD (pH = 7.4): 2.3423893
• Log P: 2.3423893
• Molar Refractivity: 48.0838 cm^3
• Polarizability: 17.290104 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%