2-(4-tert-butylphenoxy)acetonitrile

• ChemBase ID: 296468
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: CC(C)(C)c1ccc(cc1)OCC#N
• Canonical SMILES: N#CCOc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H15NO/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-7H,9H2,1-3H3
• InChIKey: HZVAATCQZHQGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)acetonitrile
• Synonyms: (4-tert-Butylphenoxy)acetonitrile; (4-叔丁苯氧基)乙腈

Database IDs

• CAS Number: 50635-24-0
• MDL Number: MFCD00052454
• PubChem SID: 180681999
• PubChem CID: 12642371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.896563
• LogD (pH = 7.4): 2.896563
• Log P: 2.896563
• Molar Refractivity: 56.251 cm^3
• Polarizability: 21.81927 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C
• Refractive Index: 1.4460

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%