[cyano(phenyl)methylidene]amino 2-(2H3)methyl(2H6)propan-2-yl carbonate

• ChemBase ID: 135321
• 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: [cyano(phenyl)methylidene]amino 2-(^2H₃)methyl(^2H₆)propan-2-yl carbonate
• IUPAC Traditional name: [cyano(phenyl)methylidene]amino 2-(^2H₃)methyl(^2H₆)propan-2-yl carbonate
• Synonyms: Boc-ON-(tert-butyl-d9); 2-(叔丁氧羰基氧亚氨基)-2-苯乙腈（叔丁基-d9）

Database IDs

• MDL Number: MFCD04113782
• PubChem SID: 162229595
• PubChem CID: 10879689

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: 87-89 °C(lit.)
• Mass Shift: M+9

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 255.14 by atom % calculation
• Linear Formula: (CD3)3COCO2N=C(C6H5)CN

DETAILS

Sigma Aldrich - 615293

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.