3-(4-chloro-3-nitrophenyl)prop-2-enenitrile

• ChemBase ID: 274382
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C#N)Cl)[O-]
• Canonical SMILES: N#C/C=C/c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-8-4-3-7(2-1-5-11)6-9(8)12(13)14/h1-4,6H
• InChIKey: MXNLIBLJZRWQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrophenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-(4-chloro-3-nitrophenyl)prop-2-enenitrile
• Synonyms: 3-(4-chloro-3-nitrophenyl)prop-2-enenitrile

Database IDs

• MDL Number: MFCD16083096
• PubChem SID: 164330292
• PubChem CID: 21450684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9047306
• LogD (pH = 7.4): 2.9047306
• Log P: 2.9047306
• Molar Refractivity: 54.1687 cm^3
• Polarizability: 19.35369 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%