Benzeneacetic Acid, 2-Amino-3-Benzoyl-, Sodium Salt, Hydrate (1:1:1)

CAS: 61618-27-7 | C15H15NNaO4

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CAS Registry Number: 61618-27-7

Molecular Formula: C15H15NNaO4

Molecular Mass: 296.28 g/mol

Benzeneacetic Acid, 2-Amino-3-Benzoyl-, Sodium Salt, Hydrate (1:1:1)

Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)

Benzeneacetic acid, 2-amino-3-benzoyl-, monosodium salt, monohydrate

Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1.O.[Na]

InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	296.28 g/mol	CAS Common Chemistry
	296.278 g/mol	RDKit
	296.08987724 g/mol	RDKit
Canonical SMILES	[Na].O=C(O)CC=1C=CC=C(C(=O)C=2C=CC=CC2)C1N.O	CAS Common Chemistry
InChI	InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2	CAS Common Chemistry
InChI Key	InChIKey=KEUITCXSWDYBKI-UHFFFAOYSA-N	CAS Common Chemistry
Name	Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	111.89000000000001 Å²	RDKit
LogP	0.9214	RDKit
Molar Refractivity	81.43650000000002	RDKit