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2-Hydroxy-3,5-dimethylbenzoic acid

CAT: 0127-OR1093174-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1093174-01Size:250 mg
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CAS Number
6245-04-1
MDL Number
MFCD00667775
Purity
97%
Smiles
C1c (cc (c (c1C (=O) O) O) C) C

Chemical Information

3,5-Dimethylsalicylic acid
CAS Number6245-04-1
PubChem CID80390
IUPAC Name2-hydroxy-3,5-dimethylbenzoic acid
Molecular FormulaC9H10O3
Molecular Weight166.17
XLogP4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity179
SMILES
CC1=CC(=C(C(=C1)C(=O)O)O)C
InChI
InChI=1S/C9H10O3/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,10H,1-2H3,(H,11,12)
InChIKey
MCFGYHKPYCQXJH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethylsalicylic acid
CAS: 6245-04-1
CID: 80390
Formula: C9H10O3
MW: 166.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.17
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass166.062994177
Monoisotopic Mass166.062994177
Topological Polar Surface Area57.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity179
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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