2,3-Dihydrobenzofuran-2-Carboxylic Acid

CAS: 1914-60-9 | C9H8O3

2D Structure

Loading 3D structure...

CAS Registry Number

1914-60-9

SMILES

O=C(O)C1Cc2ccccc2O1

InChI Key

WEVFUSSJCGAVOH-UHFFFAOYSA-N

InChI

InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	164.16 g/mol	CAS Common Chemistry
Canonical SMILES	O=C(O)C1OC=2C=CC=CC2C1	CAS Common Chemistry
InChI	InChI=1S/C9H8O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H,10,11)	CAS Common Chemistry
InChI Key	InChIKey=WEVFUSSJCGAVOH-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	116-117 °C	CAS Common Chemistry
Name	2,3-Dihydrobenzofuran-2-carboxylic acid	CAS Common Chemistry
Heavy Atom Count	12	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	46.53 Å²	RDKit
LogP	1.0747	RDKit
	1.02	chempirical lib
Molar Refractivity	42.19780000000002 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.2222	RDKit
	0.22	chempirical lib
Exact Mass	164.047344116 g/mol	RDKit

NMR, IR, and Mass spectral data

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.

Other compounds with formula C9H8O3.