4-(2-methylpropyl)-2-nitrophenol

• ChemBase ID: 299157
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: CC(C)Cc1ccc(c(c1)[N+](=O)[O-])O
• Canonical SMILES: CC(Cc1ccc(c(c1)[N+](=O)[O-])O)C
• InChI: InChI=1S/C10H13NO3/c1-7(2)5-8-3-4-10(12)9(6-8)11(13)14/h3-4,6-7,12H,5H2,1-2H3
• InChIKey: AHYUCVALSDLNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-2-nitrophenol
• IUPAC Traditional name: 4-(2-methylpropyl)-2-nitrophenol
• Synonyms: 4-tert-Butyl-2-nitrophenol

Database IDs

• CAS Number: 3279-07-0
• EC Number: 221-914-8
• MDL Number: MFCD00191888
• PubChem SID: 180684688
• PubChem CID: 14919029

CALCULATED PROPERTIES

• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.7360406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2749505
• LogD (pH = 7.4): 2.5674248
• Log P: 3.2992425
• Molar Refractivity: 54.1554 cm^3
• Polarizability: 20.098993 Å^3

PROPERTIES

Physical Property

• Melting Point: 27-29°C
• Boiling Point: 97°C/1mm
• Flash Point: 113°C(235°F)
• Density: 1.12

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%