2-Amino-3-Methoxybenzoic Acid

CAS: 3177-80-8 | C8H9NO3

2D Structure

Loading 3D structure...

CAS Registry Number

3177-80-8

SMILES

COc1cccc(C(=O)O)c1N

InChI Key

SXOPCLUOUFQBJV-UHFFFAOYSA-N

InChI

InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	167.16 g/mol	CAS Common Chemistry
	167.164 g/mol	RDKit
Canonical SMILES	O=C(O)C=1C=CC=C(OC)C1N	CAS Common Chemistry
InChI	InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)	CAS Common Chemistry
InChI Key	InChIKey=SXOPCLUOUFQBJV-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	169-170 °C	CAS Common Chemistry
Name	2-Amino-3-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	72.55 Å²	RDKit
LogP	0.9755999999999998	RDKit
	0.9756	RDKit
Molar Refractivity	44.365700000000004 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.125	RDKit
	0.12	chempirical lib
Exact Mass	167.058243148 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 C8H9NO3.