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Phosphonic acid, (2-methylphenyl)- structure
Phosphonic acid, (2-methylphenyl)- structure

Phosphonic acid, (2-methylphenyl)-

Iupac Name:2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
CAS No.:90098-04-7
Molecular Weight:370.7864
1. Names and Identifiers
1.1 Name
Phosphonic acid, (2-methylphenyl)-
1.2 Synonyms

2-Methylphenylphosphonic acid o-Tolylphosphonic acid

1.3 CAS No.
90098-04-7
1.4 CID
5042
1.5 Molecular Formula
C5H11NO3 (isomer)
1.6 Inchi
InChI=1/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
1.7 InChkey
ALLWOAVDORUJLA-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl
2. Properties
2.1 Density
1.24
2.2 Melting Point
290°C(dec.)(lit.)
2.3 Boiling Point
503.4°C at 760 mmHg
2.4 Vapour
2.83E-20mmHg at 25°C
2.5 Refractive Index
1.634
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:370.7864g/mol
  • Molecular Formula:C5H11NO3
  • Exact Mass:370.072035
  • Monoisotopic Mass:370.072035
  • Complexity:598
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:95.5
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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