4-(chloromethyl)-2-nitrothiophene

• ChemBase ID: 260098
• Molecular Formular: C5H4ClNO2S
• Molecular Mass: 177.60876
• Monoisotopic Mass: 176.96512705
• SMILES: c1([N+](=O)[O-])scc(c1)CCl
• Canonical SMILES: ClCc1csc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4ClNO2S/c6-2-4-1-5(7(8)9)10-3-4/h1,3H,2H2
• InChIKey: NTWWIHRRMAEXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-nitrothiophene
• IUPAC Traditional name: 4-(chloromethyl)-2-nitrothiophene
• Synonyms: 4-(chloromethyl)-2-nitrothiophene

Database IDs

• MDL Number: MFCD12197117
• PubChem SID: 164316008
• PubChem CID: 45791497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.44691
• LogD (pH = 7.4): 2.44691
• Log P: 2.44691
• Molar Refractivity: 39.5153 cm^3
• Polarizability: 14.745522 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%