methyl ethanecarboximidate hydrochloride

• ChemBase ID: 150584
• Molecular Formular: C3H8ClNO
• Molecular Mass: 109.55472
• Monoisotopic Mass: 109.02944156
• SMILES: CC(=N)OC.Cl
• Canonical SMILES: COC(=N)C.Cl
• InChI: InChI=1S/C3H7NO.ClH/c1-3(4)5-2;/h4H,1-2H3;1H
• InChIKey: WHYJXXISOUGFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl ethanecarboximidate hydrochloride
• IUPAC Traditional name: methyl ethanecarboximidate hydrochloride
• Synonyms: Methyl acetimidate hydrochloride; 甲基乙酰亚胺酯 盐酸盐

Database IDs

• CAS Number: 14777-27-6
• EC Number: 238-843-3
• MDL Number: MFCD00012571
• Beilstein Number: 3671581
• PubChem SID: 24855275; 162244745
• PubChem CID: 10313100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9648132
• LogD (pH = 7.4): -0.38567019
• Log P: -0.09785681
• Molar Refractivity: 30.1537 cm^3
• Polarizability: 7.6842756 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 °C (dec.)(lit.)

Safety Information

• RTECS: AK2950000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: technical grade
• Linear Formula: CH3C(=NH)OCH3 · HCl

DETAILS

Sigma Aldrich - 254940

Packaging
25, 100 g in glass bottle