2,2-Difluoro-N-methoxy-N-methylcyclopropane-1-carboxamide structure

3D Mol Similar

2,2-Difluoro-N-methoxy-N-methylcyclopropane-1-carboxamide

Iupac Name：hexaazanium;dioxido(dioxo)molybdenum

CAS No.：12027-67-7

Molecular Weight：588.072

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1. Names and Identifiers

1.1 Name: 2,2-Difluoro-N-methoxy-N-methylcyclopropane-1-carboxamide
1.2 Synonyms: Cyclopropanecarboxamide, 2,2-difluoro-N-methoxy-N-methyl-

1.3 CAS No.: 12027-67-7

1.4 CID: 71306766

1.5 Molecular Formula: C₆H₁₁N₅ (isomer)

1.6 Inchi: InChI=1S/3Mo.6H3N.12O/h;;;6*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;;;;6*-1/p+6

1.7 InChkey: MYRXLIFJBQXYGL-UHFFFAOYSA-T

1.8 Canonical Smiles: [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-][Mo](=O)(=O)[O-].[O-][Mo](=O)(=O)[O-].[O-][Mo](=O)(=O)[O-]

1.9 Isomers Smiles: [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-][Mo](=O)(=O)[O-].[O-][Mo](=O)(=O)[O-].[O-][Mo](=O)(=O)[O-]

2. Properties

3.1 Density: 0.986±0.06 g/cm3(Predicted)

3.1 Melting point: 190°C

3.1 Precise Quality: 593.86100

3.1 PSA: 240.78000

3.1 logP: 0.83160

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R36/38

4.1 Safety Statements: S26

4.1 Hazard Declaration: H315-H319

4.1 RIDADR: UN 3264

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: -

4.1 RTECS: QA4900000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：588.072g/mol
Molecular Formula：C_₆H_₁₁N_₅
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：588.861136
Monoisotopic Mass：593.861431
Complexity：62.2
Rotatable Bond Count：0
Hydrogen Bond Donor Count：6
Hydrogen Bond Acceptor Count：12
Topological Polar Surface Area：247
Heavy Atom Count：21
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：9

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