2-[(4-nitrophenyl)sulfanyl]ethan-1-ol

• ChemBase ID: 8011
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: C(O)CSc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OCCSc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
• InChIKey: RVYZERYSWJUUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(4-nitrophenyl)sulfanyl]ethanol
• Synonyms: 2-((4-Nitrophenyl)thio)ethanol; 2-Hydroxyethyl 4-nitrophenyl sulfide

Database IDs

• CAS Number: 13287-76-8
• MDL Number: MFCD00060548
• PubChem SID: 160971318
• PubChem CID: 83307

CALCULATED PROPERTIES

• Acid pKa: 15.477914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5916597
• LogD (pH = 7.4): 1.5916597
• Log P: 1.5916597
• Molar Refractivity: 51.6329 cm^3
• Polarizability: 19.573065 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-61°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL, STENCH
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%