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2-Hydroxy-6-methylbenzoic acid

CAT: 0127-OR16150-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
567-61-3
Synonyms
6-Methylsalicylic acid, 2-Carboxy-3-hydroxytoluene, 2-Carboxy-3-methylphenol
MDL Number
MFCD01194284
Purity
95%
Smiles
Cc1cccc(O)c1C(=O)O

Chemical Information

6-Methylsalicylic Acid

6-methylsalicylic acid is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a plant metabolite and a Penicillium metabolite. It is functionally related to a salicylic acid. It is a conjugate acid of a 6-methylsalicylate.

CAS Number567-61-3
PubChem CID11279
IUPAC Name2-hydroxy-6-methylbenzoic acid
Molecular FormulaC8H8O3
Molecular Weight152.15
XLogP1.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity155
SMILES
CC1=C(C(=CC=C1)O)C(=O)O
InChI
InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey
HCJMNOSIAGSZBM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Methylsalicylic Acid
CAS: 567-61-3
CID: 11279
Formula: C8H8O3
MW: 152.15
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.15
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass152.047344113
Monoisotopic Mass152.047344113
Topological Polar Surface Area57.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity155
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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