Α-Bromo-1,2-Benzisoxazole-3-Acetic Acid

CAS: 37924-67-7 | C9H6BrNO3

2D Structure

Loading 3D structure...

CAS Registry Number: 37924-67-7

Molecular Formula: C9H6BrNO3

Molecular Mass: 256.06 g/mol

Α-Bromo-1,2-Benzisoxazole-3-Acetic Acid

1,2-Benzisoxazole-3-acetic acid, α-bromo-

α-Bromo-1,2-benzisoxazole-3-acetic acid

2-(1,2-Benzoxazol-3-yl)-2-bromoacetic acid

SMILES:

O=C(O)C(Br)c1noc2ccccc12

InChI=1S/C9H6BrNO3/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8/h1-4,7H,(H,12,13)

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	256.06 g/mol	CAS Common Chemistry
	256.055 g/mol	RDKit
	254.953105152 g/mol	RDKit
	257.063 g/mol	chempirical lib
Canonical SMILES	O=C(O)C(Br)C1=NOC=2C=CC=CC21	CAS Common Chemistry
InChI	InChI=1S/C9H6BrNO3/c10-7(9(12)13)8-5-3-1-2-4-6(5)14-11-8/h1-4,7H,(H,12,13)	CAS Common Chemistry
InChI Key	InChIKey=GOEZDVVTYIWCAJ-UHFFFAOYSA-N	CAS Common Chemistry
Name	α-Bromo-1,2-benzisoxazole-3-acetic acid	CAS Common Chemistry
Heavy Atom Count	14	RDKit
Hydrogen Bond Acceptors	3	RDKit
	4	chempirical lib
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
	1	chempirical lib
Topological Polar Surface Area	63.33 Å²	RDKit
	58.89 Å²	chempirical lib
LogP	2.3484000000000007	RDKit
	2.3484	RDKit
	1.3	chempirical lib
Molar Refractivity	53.31280000000002	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1111	RDKit
	0.22	chempirical lib