2-chloro-1-methoxy-4-(2-nitroethenyl)benzene

• ChemBase ID: 248161
• Molecular Formular: C9H8ClNO3
• Molecular Mass: 213.61772
• Monoisotopic Mass: 213.0192708
• SMILES: [N+](=O)(/C=C/c1cc(c(cc1)OC)Cl)[O-]
• Canonical SMILES: COc1ccc(cc1Cl)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClNO3/c1-14-9-3-2-7(6-8(9)10)4-5-11(12)13/h2-6H,1H3
• InChIKey: XAEBQJANFSJNOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methoxy-4-(2-nitroethenyl)benzene
• IUPAC Traditional name: 2-chloro-1-methoxy-4-(2-nitroethenyl)benzene
• Synonyms: 2-chloro-1-methoxy-4-(2-nitroethenyl)benzene

Database IDs

• MDL Number: MFCD21135245
• PubChem SID: 164304071
• PubChem CID: 65022390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5737214
• LogD (pH = 7.4): 2.5737214
• Log P: 2.5737214
• Molar Refractivity: 53.3163 cm^3
• Polarizability: 20.212067 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%