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

• ChemBase ID: 78375
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1ccc(cc1)CCO)[O-]
• Canonical SMILES: OCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
• InChIKey: IKMXRUOZUUKSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(P-nitrophenyl)ethanol
• Synonyms: 2-(4-nitrophenyl)ethanol; 4-Nitrophenethyl alcohol; 2-(4-Nitrophenyl)ethanol; 2-(4-Nitrophenyl)ethanol; 4-Nitrophenethyl alcohol; 2-(4-Nitrophenyl)ethan-1-ol; 4-(2-Hydroxyethyl)nitrobenzene; 4-Nitrophenethyl alcohol; p-NITROPHENETHYL ALCOHOL; 2-(4-硝基苯基)乙醇; 4-硝基苯乙醇

Database IDs

• CAS Number: 100-27-6
• EC Number: 202-835-8
• MDL Number: MFCD00010202
• Beilstein Number: 1866148
• PubChem SID: 162043144; 24851055
• PubChem CID: 7494

CALCULATED PROPERTIES

• Acid pKa: 15.786697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4345415
• LogD (pH = 7.4): 1.4345415
• Log P: 1.4345415
• Molar Refractivity: 43.9494 cm^3
• Polarizability: 16.447674 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62 °C(lit.); 59-62°C; 59-62°C
• Boiling Point: 177 °C/16 mmHg(lit.); 177°C/16mm; 177°C/16mm

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful/Irritant
• RTECS: SG8602000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-36-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%; 99+%
• Linear Formula: O2NC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 183466

Packaging
10, 50 g in poly bottle
Application
Protecting reagent for phosphates1 and O6 of deoxyguanosine.2