tert-butyl 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl carbonate

• ChemBase ID: 140703
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: CC(C)(C)OC(=O)ON1C(=O)c2ccccc2C1=O
• Canonical SMILES: O=C(OC(C)(C)C)ON1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3
• InChIKey: MCWXBNWFVFOQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl carbonate
• IUPAC Traditional name: tert-butyl 1,3-dioxoisoindol-2-yl carbonate
• Synonyms: N-(tert-Butoxycarbonyloxy)phthalimide; N-(叔丁氧基羰基氧)邻苯二甲酰亚胺

Database IDs

• CAS Number: 15263-20-4
• EC Number: 239-308-7
• MDL Number: MFCD00005889
• PubChem SID: 24848940; 162234944
• PubChem CID: 84857

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.506385
• LogD (pH = 7.4): 2.506385
• Log P: 2.506385
• Molar Refractivity: 65.6601 cm^3
• Polarizability: 24.906073 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H13NO5

DETAILS

Sigma Aldrich - 149241

General description
t-Boc reagent.
Packaging
10 g in glass bottle