propan-2-yl methanecarboximidate hydrochloride

• ChemBase ID: 149529
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: CC(C)OC=N.Cl
• Canonical SMILES: N=COC(C)C.Cl
• InChI: InChI=1S/C4H9NO.ClH/c1-4(2)6-3-5;/h3-5H,1-2H3;1H
• InChIKey: NWCBOWOTHFLANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl methanecarboximidate hydrochloride
• IUPAC Traditional name: isopropyl methanecarboximidate hydrochloride
• Synonyms: Isopropyl formimidate hydrochloride; 甲亚胺异丙酯 盐酸盐

Database IDs

• CAS Number: 16694-44-3
• MDL Number: MFCD00075345
• PubChem SID: 162243694; 24861384
• PubChem CID: 12801779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6050534
• LogD (pH = 7.4): 0.11076052
• Log P: 0.6268275
• Molar Refractivity: 34.8306 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: 108 °C (dec.)(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Grade: technical grade
• Linear Formula: HC(=NH)OCH(CH3)2·HCl

DETAILS

Sigma Aldrich - 346241

Other Notes
Contains isopropyl alcohol and ammonium chloride
Packaging
5 g in glass bottle