4-tert-butyl-2-nitrophenol

• ChemBase ID: 58497
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])O)C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3
• InChIKey: IHGNADPMUSNTJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-nitrophenol
• IUPAC Traditional name: 4-(tert-butyl)-2-nitrophenol
• Synonyms: 4-tert-Butyl-2-nitrophenol; 4-(tert-Butyl)-2-nitrophenol; 4-tert-Butyl-2-nitrophenol; 4-叔丁基-2-硝基苯酚

Database IDs

• CAS Number: 3279-07-0
• EC Number: 221-914-8
• MDL Number: MFCD00191888
• PubChem SID: 24865812; 162063260
• PubChem CID: 18661

CALCULATED PROPERTIES

• Acid pKa: 6.9079027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1382124
• LogD (pH = 7.4): 2.5528245
• Log P: 3.154721
• Molar Refractivity: 53.0253 cm^3
• Polarizability: 20.09774 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29 °C(lit.)
• Boiling Point: 97 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.12 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 95+%; 97%
• Linear Formula: (CH3)3CC6H3(NO2)OH

DETAILS

Sigma Aldrich - 412600

Packaging
25 g in glass bottle