4-nitro-2-(thiophen-2-yl)phenol

• ChemBase ID: 250768
• Molecular Formular: C10H7NO3S
• Molecular Mass: 221.23248
• Monoisotopic Mass: 221.01466409
• SMILES: [N+](=O)(c1cc(c2sccc2)c(cc1)O)[O-]
• Canonical SMILES: Oc1ccc(cc1c1cccs1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7NO3S/c12-9-4-3-7(11(13)14)6-8(9)10-2-1-5-15-10/h1-6,12H
• InChIKey: RBRJILBGEJNBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(thiophen-2-yl)phenol
• IUPAC Traditional name: 4-nitro-2-(thiophen-2-yl)phenol
• Synonyms: 4-nitro-2-thien-2-ylphenol

Database IDs

• MDL Number: MFCD07687073
• PubChem SID: 164306678
• PubChem CID: 7131469

CALCULATED PROPERTIES

• Acid pKa: 6.392861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9821897
• LogD (pH = 7.4): 2.020705
• Log P: 3.034038
• Molar Refractivity: 57.3897 cm^3
• Polarizability: 22.407022 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%