methyl 3-chloropropanecarboximidate hydrochloride

• ChemBase ID: 290003
• Molecular Formular: C4H9Cl2NO
• Molecular Mass: 158.02636
• Monoisotopic Mass: 157.00611927
• SMILES: N=C(OC)CCCl.Cl
• Canonical SMILES: COC(=N)CCCl.Cl
• InChI: InChI=1S/C4H8ClNO.ClH/c1-7-4(6)2-3-5;/h6H,2-3H2,1H3;1H
• InChIKey: BPRGIMJXESYZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloropropanecarboximidate hydrochloride
• IUPAC Traditional name: methyl 3-chloropropanecarboximidate hydrochloride
• Synonyms: Methyl 3-chloropropanimidate hydrochloride

Database IDs

• CAS Number: 21367-88-4
• PubChem SID: 180675534
• PubChem CID: 377577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.044942
• LogD (pH = 7.4): 0.6588995
• Log P: 0.6764997
• Molar Refractivity: 39.6063 cm^3
• Polarizability: 11.398492 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%