ethyl ethanecarboximidate hydrochloride

• ChemBase ID: 131590
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: CCOC(=N)C.Cl
• Canonical SMILES: CCOC(=N)C.Cl
• InChI: InChI=1S/C4H9NO.ClH/c1-3-6-4(2)5;/h5H,3H2,1-2H3;1H
• InChIKey: WGMHMVLZFAJNOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl ethanecarboximidate hydrochloride
• IUPAC Traditional name: ethyl ethanecarboximidate hydrochloride
• Synonyms: Ethyl acetimidate hydrochloride; Ethyl iminoacetate hydrochloride; ethyl ethanecarboximidate hydrochloride; Ethyl acetimidate hydrochloride; 亚氨乙氧基乙烷 盐酸盐; 甲基乙氧基肟盐酸盐

Database IDs

• CAS Number: 2208-07-3
• EC Number: 218-631-7
• MDL Number: MFCD00012572
• Beilstein Number: 3552401
• PubChem SID: 24851324; 24845059; 162225868
• PubChem CID: 2724290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6532801
• LogD (pH = 7.4): -0.052394234
• Log P: 0.25895116
• Molar Refractivity: 34.9023 cm^3
• Polarizability: 9.519445 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 112-114 °C(lit.); ca 108°C dec.
• Hydrophobicity(logP): 0.416

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (AT); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: CH3C(=NH)OC2H5 · HCl

DETAILS

Sigma Aldrich - 188840

Packaging
10, 50, 250 g in poly bottle

Sigma Aldrich - 00520

Other Notes
Reagent for the modification of proteins via amidination1,2