tert-butyl [cyano(phenyl)methylidene]amino carbonate

• ChemBase ID: 103085
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: CC(C)(C)OC(=O)O/N=C(\C#N)/c1ccccc1
• Canonical SMILES: N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3
• InChIKey: QQWYQAQQADNEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl [cyano(phenyl)methylidene]amino carbonate
• IUPAC Traditional name: tert-butyl [cyano(phenyl)methylidene]amino carbonate
• Synonyms: 2-(tert-Butoxycarbonyloxyimino)-2-phenyl-acetonitrile; 2-(Boc-oxyimino)-2-phenylacetonitrile; BOC-ON; 2-(Boc-oxyimino)-2-phenylacetonitrile; 2-(t-BUTOXYCARBONYLOXYIMINO)-2-PHENYLACETONITRILE; 2-(叔丁氧羰基氧亚氨基)-2-苯乙腈

Database IDs

• CAS Number: 58632-95-4
• EC Number: 261-370-9
• MDL Number: MFCD00001863
• Beilstein Number: 2217296
• PubChem SID: 162090540; 24851592
• PubChem CID: 5365066

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5407264
• LogD (pH = 7.4): 3.5407267
• Log P: 3.5407267
• Molar Refractivity: 65.6374 cm^3
• Polarizability: 25.248407 Å^3
• Polar Surface Area: 71.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88 °C(lit.)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Linear Formula: (CH3)3COCOON=C(C6H5)CN

DETAILS

MP Biomedicals - 02150535

Amino acid protecting reagent for peptide synthesis

Sigma Aldrich - 193372

Application
Amino-protecting reagent in peptide synthesis.
Packaging
5, 25, 100 g in glass bottle