3-chloro-4,4-dimethylpent-2-enenitrile

• ChemBase ID: 73378
• Molecular Formular: C7H10ClN
• Molecular Mass: 143.614
• Monoisotopic Mass: 143.05017701
• SMILES: Cl/C(=C\C#N)/C(C)(C)C
• Canonical SMILES: N#C/C=C(/C(C)(C)C)\Cl
• InChI: InChI=1S/C7H10ClN/c1-7(2,3)6(8)4-5-9/h4H,1-3H3
• InChIKey: KCVZJFYFJKNOFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,4-dimethylpent-2-enenitrile; (2Z)-3-chloro-4,4-dimethylpent-2-enenitrile
• IUPAC Traditional name: 3-chloro-4,4-dimethylpent-2-enenitrile; (2Z)-3-chloro-4,4-dimethylpent-2-enenitrile
• Synonyms: 3-tert-Butyl-3-chloroacrylonitrile 95+%; 3-chloro-4,4-dimethylpent-2-enenitrile; 3-Chloro-4,4-dimethyl-pent-2-enenitrile

Database IDs

• CAS Number: 216574-58-2
• MDL Number: MFCD00830175
• PubChem SID: 162038298
• PubChem CID: 5702787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4125957
• LogD (pH = 7.4): 2.4125957
• Log P: 2.4125957
• Molar Refractivity: 40.2851 cm^3
• Polarizability: 15.056767 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/10mm

Safety Information

• Storage Warning: Toxic/Irritant

Product Information

• Purity: 95%; 97%