3-Methoxy-5-methyl benzoic acid

CAT: 0127-OR345381-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR345381-01Size:250 mg

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CAS Number

62089-34-3

MDL Number

MFCD12405314

Purity

98%

Smiles

COc1cc(C)cc(c1)C(=O)O

Chemical Information

3-Methoxy-5-methylbenzoic acid

CAS Number	62089-34-3
PubChem CID	300711
IUPAC Name	3-methoxy-5-methylbenzoic acid
Molecular Formula	C9H10O3
Molecular Weight	166.17
XLogP	1.8
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	167

SMILES

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

InChI

InChI=1S/C9H10O3/c1-6-3-7(9(10)11)5-8(4-6)12-2/h3-5H,1-2H3,(H,10,11)

InChIKey

ALUKWQVSCATDLJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62089-34-3

CID: 300711

Formula: C9H10O3

MW: 166.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.17
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	166.062994177
Monoisotopic Mass	166.062994177
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	167
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
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OR907051-01	3-Borono-5-methoxy-benzoic acid,1-methyl ester
OR1094350-01	3-Methoxy-5- (methylthio) benzoic acid
OR1092731-01	3-Methoxy-5- (methylsulfonyl) benzoic acid
OR1070517-01	3-Methoxy-5- (methoxycarbonyl) benzoic acid
OR1089888-01	3-Methoxy-5- (methoxymethoxy) benzoic acid
PC3659-01	3-Methoxy-5- (trifluoromethyl) benzoic acid
PC1005130-01	3-Methoxy-5- (trifluoromethoxy) benzoic acid
OR90631-01	3-Bromo-4-methoxy-5-nitro-benzoic acid methyl ester
OR1080227-01	3-Isopropyl-4-methoxy-benzoic acid methyl ester

Catalog	Name
YIB29016-01	3-[Methoxy (methyl) sulfamoyl]benzoic acid
sc-308178	2-Methoxy-3-methyl-benzoic acid
424059	3-Borono-5-methoxy-benzoic Acid 1-Methyl Ester
CS-O-44301	4-[[5-cyclopentyloxycarbonylamino-2-[ (3-methoxy benzoic acid-4-yl) -methyl]-1-methyl indol-3-yl]-methyl]-3-methoxy-benzoic acid
269888-01	3-Chloro-5-methoxy-benzoic acid
426266-01	3-Methoxy-5- (trifluoromethoxy) benzoic acid
sc-346161A	3-{[methoxy (methyl) amino]sulfonyl}benzoic acid
sc-352482A	4-methoxy-3-{[methoxy (methyl) amino]sulfonyl}benzoic acid
436836-01	5-Methoxy-3- (3-methoxyphenyl) benzoic acid
436837-01	5-Methoxy-3- (3-methylphenyl) benzoic acid