2-chloro-5-nitrothiophene

• ChemBase ID: 262416
• Molecular Formular: C4H2ClNO2S
• Molecular Mass: 163.58218
• Monoisotopic Mass: 162.94947699
• SMILES: c1([N+](=O)[O-])sc(cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(s1)Cl
• InChI: InChI=1S/C4H2ClNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H
• InChIKey: ICZXWJPHHWNISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrothiophene
• IUPAC Traditional name: 2-chloro-5-nitrothiophene
• Synonyms: 2-chloro-5-nitrothiophene

Database IDs

• MDL Number: MFCD01625926
• PubChem SID: 164318326
• PubChem CID: 13762130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6297085
• LogD (pH = 7.4): 2.6297085
• Log P: 2.6297085
• Molar Refractivity: 33.6131 cm^3
• Polarizability: 13.050268 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.349

Product Information

• Purity: 95%