methyl 2-chloroethanecarboximidate hydrochloride

• ChemBase ID: 143141
• Molecular Formular: C3H7Cl2NO
• Molecular Mass: 143.99978
• Monoisotopic Mass: 142.99046921
• SMILES: COC(=N)CCl.Cl
• Canonical SMILES: COC(=N)CCl.Cl
• InChI: InChI=1S/C3H6ClNO.ClH/c1-6-3(5)2-4;/h5H,2H2,1H3;1H
• InChIKey: ZPKRTCMWHONHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroethanecarboximidate hydrochloride
• IUPAC Traditional name: methyl 2-chloroethanecarboximidate hydrochloride
• Synonyms: 2-Chloroethanimidic acid methyl ester hydrochloride; Methyl chloroacetimidate hydrochloride; Methyl 2-chloroacetimidate hydrochloride; 2-氯乙亚胺酸甲酯 盐酸盐; 氯乙酰亚胺甲酯 盐酸盐; 2-氯乙酰亚胺甲酯 盐酸盐

Database IDs

• CAS Number: 70737-12-1
• MDL Number: MFCD16621446
• PubChem SID: 162237363
• PubChem CID: 12680765

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2133078
• LogD (pH = 7.4): 0.43576574
• Log P: 0.439487
• Molar Refractivity: 34.9069 cm^3
• Polarizability: 9.584954 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• Storage Temperature: -20°C

Product Information

• Linear Formula: C3H6ClNO · HCl

DETAILS

Sigma Aldrich - 717444

Packaging
5 g in glass bottle
Application
Reactant for:
• Modular synthesis of chiral homo- and heterotrisoxazolines as chiral ligands in the asymmetrical Michael addition of indole to benzylidenemalonate1
• Preparation of benzothiazolylthio oxadiazoles2