2-(2-nitrophenoxy)ethan-1-ol

• ChemBase ID: 91135
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: O(c1ccccc1[N+](=O)[O-])CCO
• Canonical SMILES: OCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO4/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4,10H,5-6H2
• InChIKey: LGCYTDJJYLJYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-nitrophenoxy)ethanol
• Synonyms: 2-(2-Nitrophenoxy)ethanol

Database IDs

• MDL Number: MFCD00800479
• PubChem SID: 162077839
• PubChem CID: 2737059

CALCULATED PROPERTIES

• Acid pKa: 15.10202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0654567
• LogD (pH = 7.4): 1.0654567
• Log P: 1.0654567
• Molar Refractivity: 46.1382 cm^3
• Polarizability: 17.252628 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant