1-(1-chloroethyl)-3-nitrobenzene

• ChemBase ID: 250199
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: [N+](=O)(c1cc(C(Cl)C)ccc1)[O-]
• Canonical SMILES: CC(c1cccc(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H8ClNO2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,1H3
• InChIKey: QRWUNNJGVSGUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-chloroethyl)-3-nitrobenzene
• IUPAC Traditional name: 1-(1-chloroethyl)-3-nitrobenzene
• Synonyms: 1-(1-chloroethyl)-3-nitrobenzene

Database IDs

• CAS Number: 34586-27-1
• MDL Number: MFCD07343852
• PubChem SID: 164306109
• PubChem CID: 13035152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.917047
• LogD (pH = 7.4): 2.917047
• Log P: 2.917047
• Molar Refractivity: 47.6684 cm^3
• Polarizability: 17.735086 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.976

Product Information

• Purity: 95%