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Home> Encyclopedia >   /  Other Inorganic Salts  /  Other Inorganic Chemicals  /  Organic Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate
2,2-Difluoro-N-methoxy-N-methylcyclopropane-1-carboxamide structure
2,2-Difluoro-N-methoxy-N-methylcyclopropane-1-carboxamide structure

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

Iupac Name:hexaazanium;dioxido(dioxo)molybdenum
CAS No.:12027-67-7
Molecular Weight:588.072
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

5. Computational chemical data
  • Molecular Weight:588.072g/mol
  • Molecular Formula:C6H11N5
  • 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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