2-Hydroxy-3-methoxy-5-methylbenzoic acid

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CAS Number

4386-42-9

MDL Number

MFCD11203629

Smiles

C1 (cc (cc (c1O) OC) C) C (=O) O

Chemical Information

2-Hydroxy-3-methoxy-5-methylbenzoic acid

CAS Number	4386-42-9
PubChem CID	268739
IUPAC Name	2-hydroxy-3-methoxy-5-methylbenzoic acid
Molecular Formula	C9H10O4
Molecular Weight	182.17
XLogP	2.3
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	192

SMILES

CC1=CC(=C(C(=C1)OC)O)C(=O)O

InChI

InChI=1S/C9H10O4/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/h3-4,10H,1-2H3,(H,11,12)

InChIKey

WSPPAIWUMWEZIT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4386-42-9

CID: 268739

Formula: C9H10O4

MW: 182.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.17
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	182.05790880
Monoisotopic Mass	182.05790880
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	192
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
OR96926	2-Hydroxy-4-methoxy-3-methylbenzoic acid
OR917839-01	2-Methoxy-5-methylbenzoic acid
OR51853-01	5-Methoxy-2-methylbenzoic acid
OR28783-01	2-Hydroxy-5-methylbenzoic acid
OR304202-01	5-Hydroxy-2-methylbenzoic acid
OR1092148-01	4-Hydroxy-2-methoxy-6-methylbenzoic acid
OR345377-01	3-Hydroxy-5-methylbenzoic acid
PC1021563-01	2-Fluoro-5-methoxy-3-methylbenzoic acid
OR1098501	3-Bromo-2-methoxy-5-methylbenzoic acid
OR1093310	5-chloro-2-methoxy-3-methylbenzoic acid

Catalog	Name
EAA38642-01	2-Hydroxy-3-methoxy-5-methylbenzoic acid
FM139661-01	5-Methoxy-2-methylbenzoic acid
sc-230464	2-Methoxy-5-methylbenzoic acid
426269-01	3-methoxy-5-methylbenzoic acid
sc-233373	5-Hydroxy-2-methylbenzoic acid
FH12521-01	3-Hydroxy-5-methylbenzoic acid
FH184463	4-Hydroxy-2-methoxy-6-methylbenzoic acid
NAA97961-01	3-bromo-5-methoxy-2-methylbenzoic acid
sc-265481	2-Bromo-5-methoxy-3-methylbenzoic acid
FXB49746-01	2-Amino-5-methoxy-3-methylbenzoic acid