2-(4-butoxyphenyl)acetonitrile

• ChemBase ID: 9966
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1cc(ccc1OCCCC)CC#N
• Canonical SMILES: CCCCOc1ccc(cc1)CC#N
• InChI: InChI=1S/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3
• InChIKey: SKTHXBXIQFAXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-butoxyphenyl)acetonitrile
• Synonyms: 4-n-Butoxyphenylacetonitrile

Database IDs

• CAS Number: 38746-93-9
• MDL Number: MFCD00049008
• PubChem SID: 160973273
• PubChem CID: 142314

CALCULATED PROPERTIES

• Acid pKa: 14.230197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8351707
• LogD (pH = 7.4): 2.8351707
• Log P: 2.8351707
• Molar Refractivity: 56.6817 cm^3
• Polarizability: 21.89688 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148°C/1mm
• Density: 1.00

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%