(2H3)methoxy(2H3)methanimidamide; chloro(2H)

• ChemBase ID: 134730
• Molecular Formular: C2H7ClN2O
• Molecular Mass: 110.54278
• Monoisotopic Mass: 110.02469053
• SMILES: COC(=N)N.Cl
• Canonical SMILES: COC(=N)N.Cl
• InChI: InChI=1S/C2H6N2O.ClH/c1-5-2(3)4;/h1H3,(H3,3,4);1H
• InChIKey: MUDVUWOLBJRUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methoxy(^2H₃)methanimidamide; chloro(^2H)
• IUPAC Traditional name: (^2H₃)methoxy(^2H₃)methanimidamide; chloro(^2H)
• Synonyms: O-Methylisourea-d6 deuteriochloride; O-甲基异脲-d6 氯化氘

Database IDs

• CAS Number: 1173022-43-9
• MDL Number: MFCD08702805
• PubChem SID: 162229006
• PubChem CID: 71308885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.777157
• LogD (pH = 7.4): -2.2703793
• Log P: -0.3742357
• Molar Refractivity: 28.9525 cm^3
• Polarizability: 7.0190883 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 °C(lit.)
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 117.45 by atom % calculation
• Linear Formula: CD3OC(=ND)ND2 · DCl

DETAILS

Sigma Aldrich - 590525

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.