ethyl 2-chloro-2-[(propan-2-yl)imino]acetate

• ChemBase ID: 245936
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C(=N\C(C)C)(/C(=O)OCC)\Cl
• Canonical SMILES: CCOC(=O)/C(=N/C(C)C)/Cl
• InChI: InChI=1S/C7H12ClNO2/c1-4-11-7(10)6(8)9-5(2)3/h5H,4H2,1-3H3
• InChIKey: WICMAXAWPBUEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-2-[(propan-2-yl)imino]acetate
• IUPAC Traditional name: ethyl 2-chloro-2-(isopropylimino)acetate
• Synonyms: ethyl 2-chloro-2-[(propan-2-yl)imino]acetate

Database IDs

• PubChem SID: 164301846
• PubChem CID: 71757833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0153334
• LogD (pH = 7.4): 2.015334
• Log P: 2.015334
• Molar Refractivity: 43.936 cm^3
• Polarizability: 17.040188 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%