3-[(2-oxo-1,2-diphe...

3-[(2-oxo-1,2-diphenylethyl)amino]benzoic acid 5397-56-8

3-[(2-oxo-1,2-diphenylethyl)amino]benzoic acid 5397-56-8

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Keywords

3-[(2-oxo-1,2-diphenyl-ethyl)amino]benzoic acid 5397-56-8 C21H17NO3

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
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  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temp
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Details:

【Name】
3-[(2-oxo-1,2-diphenylethyl)amino]benzoic acid
【CAS Registry number】
5397-56-8
【Synonyms】
3-[(2-oxo-1,2-diphenylethyl)amino]benzoic acid
NSC4232
AC1L59DY
AC1Q5V10
NSC-4232
AR-1F0483
NCI60_003963
【Molecular Formula】
C21H17NO3 (Products with the same molecular formula)
【Molecular Weight】
331.3646
【Inchi】
InChI=1/C21H17NO3/c23-20(16-10-5-2-6-11-16)19(15-8-3-1-4-9-15)22-18-13-7-12-17(14-18)21(24)25/h1-14,19,22H,(H,24,25)
【Canonical SMILES】
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)NC3=CC=CC(=C3)C(=O)O
【MOL File】
5397-56-8.mol
Chemical and Physical Properties
【Density】
1.28g/cm3
【Boiling Point】
575.4°C at 760 mmHg
【Refractive Index】
1.671
【Flash Point】
301.8°C
【Computed Properties】
Molecular Weight:331.36458 [g/mol]
Molecular Formula:C21H17NO3
XLogP3-AA:4.5
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:6
Tautomer Count:3
Exact Mass:331.120843
MonoIsotopic Mass:331.120843
Topological Polar Surface Area:66.4
Heavy Atom Count:25
Formal Charge:0
Complexity:452
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:254

 

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