methyl (2E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate

• ChemBase ID: 254562
• Molecular Formular: C10H8ClNO4
• Molecular Mass: 241.62782
• Monoisotopic Mass: 241.01418542
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C(=O)OC)Cl)[O-]
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H8ClNO4/c1-16-10(13)5-3-7-2-4-8(11)9(6-7)12(14)15/h2-6H,1H3/b5-3+
• InChIKey: HQVWYUZVGLAMBS-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
• Synonyms: methyl (2E)-3-(4-chloro-3-nitrophenyl)acrylate

Database IDs

• MDL Number: MFCD09971347
• PubChem SID: 164310472
• PubChem CID: 28818827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0593426
• LogD (pH = 7.4): 3.0593426
• Log P: 3.0593426
• Molar Refractivity: 59.9585 cm^3
• Polarizability: 22.164734 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.721

Product Information

• Purity: 95%