4-(4-nitrophenyl)butan-1-ol

• ChemBase ID: 151694
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1cc(ccc1CCCCO)[N+](=O)[O-]
• Canonical SMILES: OCCCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H13NO3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2
• InChIKey: MFYJBAQONVFIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)butan-1-ol
• IUPAC Traditional name: 4-(4-nitrophenyl)butan-1-ol
• Synonyms: 4-(4-Nitrophenyl)-1-butanol; 4-(4-硝基苯基)-1-丁醇

Database IDs

• CAS Number: 79524-20-2
• EC Number: 279-175-2
• MDL Number: MFCD00007388
• PubChem SID: 162245844; 24851173
• PubChem CID: 590869

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.974289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3236787
• LogD (pH = 7.4): 2.3236787
• Log P: 2.3236787
• Molar Refractivity: 54.1556 cm^3
• Polarizability: 20.111734 Å^3
• Polar Surface Area: 66.05 Å^2

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F
• Density: 1.154 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: O2NC6H4(CH2)4OH

DETAILS

Sigma Aldrich - 188751

Packaging
1 g in glass bottle