2-(4-nitrophenoxy)ethan-1-ol

• ChemBase ID: 152037
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1cc(ccc1[N+](=O)[O-])OCCO
• Canonical SMILES: OCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
• InChIKey: YAPAEYFBLRVUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-nitrophenoxy)ethanol
• Synonyms: 2-(4-Nitrophenoxy)ethanol; (4-Nitrophenyl)glycol; O-(4-Nitrophenyl)ethylene glycol; 2-(4-Nitrophenoxy)ethanol; (4-硝基苯基)乙二醇; O-(4-硝基苯基)乙二醇; 2-(4-硝基苯氧基)乙醇

Database IDs

• CAS Number: 16365-27-8
• EC Number: 240-422-4
• MDL Number: MFCD00017031
• Beilstein Number: 2210596
• PubChem SID: 24886587; 162246183
• PubChem CID: 85381

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0654567
• LogD (pH = 7.4): 1.0654567
• Log P: 1.0654567
• Molar Refractivity: 45.134 cm^3
• Polarizability: 17.249294 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C8H9NO4

DETAILS

Sigma Aldrich - 73595

Packaging
10 g in glass bottle