2-(2H3)methyl(2H6)propan-2-yl 4-nitrophenyl carbonate

• ChemBase ID: 163476
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c1c(ccc(c1)OC(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(Oc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C11H13NO5/c1-11(2,3)17-10(13)16-9-6-4-8(5-7-9)12(14)15/h4-7H,1-3H3
• InChIKey: XNPGBDJTEBCMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₆)propan-2-yl 4-nitrophenyl carbonate
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₆)propan-2-yl 4-nitrophenyl carbonate
• Synonyms: 1,1-Dimethylethyl 4-Nitrophenyl Ester Carbonic Acid; tert-Butyl p-Nitrophenyl Ester Carbonic Acid; tert-Butyl p-Nitrophenyl Carbonate; tert-Butyl-d9 4-Nitrophenyl Carbonate

Database IDs

• CAS Number: 1190006-35-9
• PubChem SID: 162257611
• PubChem CID: 45038528

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1937418
• LogD (pH = 7.4): 3.1937418
• Log P: 3.1937418
• Molar Refractivity: 59.9443 cm^3
• Polarizability: 22.921186 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 62-63°C

Safety Information

• Storage Condition: -20°C Freezer