2-methyl-2-nitropropyl 2-methylprop-2-enoate

• ChemBase ID: 135471
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: CC(=C)C(=O)OCC(C)(C)[N+](=O)[O-]
• Canonical SMILES: O=C(C(=C)C)OCC([N+](=O)[O-])(C)C
• InChI: InChI=1S/C8H13NO4/c1-6(2)7(10)13-5-8(3,4)9(11)12/h1,5H2,2-4H3
• InChIKey: CXOOGGOQFGCERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-nitropropyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-methyl-2-nitropropyl 2-methylprop-2-enoate
• Synonyms: 2-Methyl-2-nitropropyl methacrylate; 2-甲基-2-硝基丙基甲基丙烯酸酯

Database IDs

• CAS Number: 2177-42-6
• MDL Number: MFCD00192309
• PubChem SID: 162229745; 24865767
• PubChem CID: 4686857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8528866
• LogD (pH = 7.4): 1.8528866
• Log P: 1.8528866
• Molar Refractivity: 46.0932 cm^3
• Polarizability: 17.980991 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.087 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Linear Formula: H2C=C(CH3)CO2CH2C(CH3)2NO2