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Phosphonic acid, [2-oxo-1-phenyl-1-[(trimethylsilyl)oxy]propyl]-, diethylester structure
Phosphonic acid, [2-oxo-1-phenyl-1-[(trimethylsilyl)oxy]propyl]-, diethylester structure

Phosphonic acid, [2-oxo-1-phenyl-1-[(trimethylsilyl)oxy]propyl]-, diethylester

Iupac Name:4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
CAS No.:54-31-9
Molecular Weight:330.739
1. Names and Identifiers
1.1 Name
Phosphonic acid, [2-oxo-1-phenyl-1-[(trimethylsilyl)oxy]propyl]-, diethylester
1.2 CAS No.
54-31-9
1.3 CID
3440
1.4 Molecular Formula
C13H18N2O3 (isomer)
1.5 Inchi
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
1.6 InChkey
ZZUFCTLCJUWOSV-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
220℃
3.2 Refractive Index
1.6580 (estimate)
4. Safety and Handling
4.1 Risk Statements
R61
4.2 Safety Statements
S22;S36/37/39;S53;S45
4.3 Transport
UN 1230 3/PG 2
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:330.739g/mol
  • Molecular Formula:C13H18N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:330.008
  • Monoisotopic Mass:330.008
  • Complexity:481
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:131A^2
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADccBzOABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQSAAADA7h2CYwzYLABkKI AqzSyHDCCBAlJwAIiJmObsgOJjrFt7uHeajm0BHY+ceY2SKOBAQAgAICAIAICAEABAQBAAAAAAAA AA==
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