tert-butyl 2-isocyano-3-phenylpropanoate

• ChemBase ID: 152291
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: CC(C)(C)OC(=O)C(Cc1ccccc1)[N+]#[C-]
• Canonical SMILES: O=C(C(Cc1ccccc1)[N+]#[C-])OC(C)(C)C
• InChI: InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)12(15-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-3H3
• InChIKey: ZAWPEVUURWHHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-isocyano-3-phenylpropanoate
• IUPAC Traditional name: tert-butyl 2-isocyano-3-phenylpropanoate
• Synonyms: DL-Phenylalanine tert-butyl ester isocyanide; tert-Butyl 2-isocyano-3-phenylpropionate; DL-苯丙氨酸叔丁酯异腈; 2-异氰基-3-苯基丙酸叔丁酯

Database IDs

• CAS Number: 32755-44-5
• MDL Number: MFCD03411305
• Beilstein Number: 3971005
• PubChem SID: 24850130; 162246436
• PubChem CID: 2769436

CALCULATED PROPERTIES

• Acid pKa: 16.065855
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9445186
• LogD (pH = 7.4): 0.9445186
• Log P: 0.9445186
• Molar Refractivity: 75.2838 cm^3
• Polarizability: 26.152 Å^3
• Polar Surface Area: 30.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.493

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.0% (GC)
• Linear Formula: C6H5CH2CH(NC)COOC(CH3)3

DETAILS

Sigma Aldrich - 16521

Caution
discolors on storage to deep yellow or deep brownish-yellow
Packaging
250 mg in glass bottle