3-Ethoxy-5-methoxybenzoic acid

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CAS Number

62502-03-8

MDL Number

MFCD20643909

Smiles

C1 (cc (cc (c1) C (=O) O) OC) OCC

Chemical Information

3-Ethoxy-5-methoxybenzoic acid

CAS Number	62502-03-8
PubChem CID	71385775
IUPAC Name	3-ethoxy-5-methoxybenzoic acid
Molecular Formula	C10H12O4
Molecular Weight	196.20
XLogP	2.6
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	193

SMILES

CCOC1=CC(=CC(=C1)OC)C(=O)O

InChI

InChI=1S/C10H12O4/c1-3-14-9-5-7(10(11)12)4-8(6-9)13-2/h4-6H,3H2,1-2H3,(H,11,12)

InChIKey

QENKSFRQXANPAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62502-03-8

CID: 71385775

Formula: C10H12O4

MW: 196.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.20
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	196.07355886
Monoisotopic Mass	196.07355886
Topological Polar Surface Area	55.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1082898-01	5-Ethoxy-2-methoxybenzoic acid
OR1092268-01	2-ethoxy-5-methoxybenzoic acid
OR1088494-01	4-Ethoxy-3-formyl-5-methoxybenzoic acid
PC1015226-01	5-ethoxy-2-fluoro-3-methoxybenzoic acid
PC1015195-01	3-Ethoxy-5-fluoro-4-methoxybenzoic acid
PC1016172-01	4-ethoxy-3-fluoro-5-methoxybenzoic acid
OR1092468-01	3-ethoxy-2-methoxybenzoic acid
OR953981-01	4-Ethoxy-3-methoxybenzoic acid
PC1015269-01	3-Ethoxy-2-fluoro-5-methoxybenzoic acid
OR1087609-01	2-Ethoxy-5-ethyl-3-methoxybenzoic acid

Catalog	Name
MDB29448-01	3-Chloro-4-ethoxy-5-methoxybenzoic acid
sc-312550	3-Bromo-4-ethoxy-5-methoxybenzoic acid
sc-312567	3-Bromo-5-ethoxy-4-methoxybenzoic acid
CAA65155	3-Ethoxy-4-methoxybenzoic acid
432160-01	4-Ethoxy-3-methoxybenzoic acid
sc-307869	2-Ethoxy-3-methoxybenzoic acid
sc-307005	2-Bromo-4-ethoxy-5-methoxybenzoic acid
sc-274241	2-amino-5-ethoxy-4-methoxybenzoic acid
sc-307024	2-Bromo-5-ethoxy-4-methoxybenzoic acid
FE66577-01	2-Ethoxy-4-methoxybenzoic acid