3-methyl-2-phenylbutanenitrile

• ChemBase ID: 85324
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: N#CC(c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1ccccc1)C#N)C
• InChI: InChI=1S/C11H13N/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
• InChIKey: IAZOLAFPWWQXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-phenylbutanenitrile
• IUPAC Traditional name: 3-methy-2-phenylbutyronitrile
• Synonyms: 2-Phenylisovaleronitrile; alpha-Isopropylphenylacetonitrile 97%; 2-Isopropyl-2-phenylacetonitrile; 3-Methyl-2-phenylbutanenitrile; 2-异丙基-2-苯基乙腈

Database IDs

• CAS Number: 5558-29-2
• MDL Number: MFCD00019805
• PubChem SID: 162072440
• PubChem CID: 249722

CALCULATED PROPERTIES

• Acid pKa: 15.928253
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.943517
• LogD (pH = 7.4): 2.943517
• Log P: 2.943517
• Molar Refractivity: 50.069 cm^3
• Polarizability: 19.407637 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-124°C/15mm; 123-124°C/15mm
• Refractive Index: 1.5050

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%