2-Hydroxy-6-Methoxybenzoic Acid

CAS: 3147-64-6 | C8H8O4

2D Structure

Loading 3D structure...

CAS Registry Number

3147-64-6

SMILES

COc1cccc(O)c1C(=O)O

InChI Key

AAUQLHHARJUJEH-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	168.15 g/mol	CAS Common Chemistry
	168.14799999999997 g/mol	RDKit
	168.148 g/mol	RDKit
Canonical SMILES	O=C(O)C=1C(O)=CC=CC1OC	CAS Common Chemistry
InChI	InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)	CAS Common Chemistry
InChI Key	InChIKey=AAUQLHHARJUJEH-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	135 °C	CAS Common Chemistry
Name	2-Hydroxy-6-methoxybenzoic acid	CAS Common Chemistry
Heavy Atom Count	12	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	66.76 Å²	RDKit
LogP	1.0989999999999998	RDKit
	1.099	RDKit
Molar Refractivity	41.61810000000001 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.125	RDKit
	0.12	chempirical lib
Exact Mass	168.042258736 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 C8H8O4.