2-chloro-3-nitrothiophene

• ChemBase ID: 88841
• Molecular Formular: C4H2ClNO2S
• Molecular Mass: 163.58218
• Monoisotopic Mass: 162.94947699
• SMILES: s1c(c(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1ccsc1Cl
• InChI: InChI=1S/C4H2ClNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H
• InChIKey: OFPRGOSJWUNETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitrothiophene
• IUPAC Traditional name: 2-chloro-3-nitrothiophene
• Synonyms: 2-Chloro-3-nitrothiophene 98%; 2-chloro-3-nitrothiophene

Database IDs

• CAS Number: 5330-98-3
• MDL Number: MFCD00052159
• PubChem SID: 162075739
• PubChem CID: 220186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4637127
• LogD (pH = 7.4): 2.4637127
• Log P: 2.4637127
• Molar Refractivity: 33.449 cm^3
• Polarizability: 13.064398 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C; 51-52.5°C
• Hydrophobicity(logP): 2.138

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%