3-(3-nitrophenyl)thiophene

• ChemBase ID: 77849
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: s1cc(c2cc(ccc2)[N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cscc1
• InChI: InChI=1S/C10H7NO2S/c12-11(13)10-3-1-2-8(6-10)9-4-5-14-7-9/h1-7H
• InChIKey: QXYUBMJPUHIKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)thiophene
• IUPAC Traditional name: 3-(3-nitrophenyl)thiophene
• Synonyms: 3-(Thien-3-yl)nitrobenzene; 3-(3-Nitrophenyl)thiophene

Database IDs

• CAS Number: 30011-95-1
• PubChem SID: 162042699
• PubChem CID: 22724005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3408973
• LogD (pH = 7.4): 3.3408973
• Log P: 3.3408973
• Molar Refractivity: 55.6247 cm^3
• Polarizability: 21.77748 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold