2-(4-chlorophenoxy)-2-methylpropanenitrile

• ChemBase ID: 84026
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: N#CC(Oc1ccc(cc1)Cl)(C)C
• Canonical SMILES: N#CC(Oc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C10H10ClNO/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6H,1-2H3
• InChIKey: JENFRDUXBGWJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(4-chlorophenoxy)-2-methylpropanenitrile
• Synonyms: 2-(4-chlorophenoxy)-2-methylpropanenitrile

Database IDs

• CAS Number: 24889-11-0
• MDL Number: MFCD00203862
• PubChem SID: 162071142
• PubChem CID: 2781321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9570816
• LogD (pH = 7.4): 2.9570816
• Log P: 2.9570816
• Molar Refractivity: 51.5971 cm^3
• Polarizability: 20.07761 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144°C/15mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%