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4-Hydroxy-3,5-dimethylbenzoic Acid

CAT: 0572-TRC-H941475-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-H941475-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4919-37-3
Synonyms
2,6-Dimethyl-4-carboxyphenol; 3,5-Dimethyl-4-hydroxybenzoic Acid; 4-Hydroxy-3,5-dimethylbenzoic Acid; NSC 68319
Hazard Statement
Causes serious eye irritation.
Purity
>95% (HPLC)
Smiles
Cc1cc(cc(C)c1O)C(=O)O
Molecular Formula
C9H10O3
Molecular Weight
166.17
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Hydroxy-3,5-dimethylbenzoic acid
CAS Number4919-37-3
PubChem CID138387
IUPAC Name4-hydroxy-3,5-dimethylbenzoic acid
Molecular FormulaC9H10O3
Molecular Weight166.17
XLogP0.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity167
SMILES
CC1=CC(=CC(=C1O)C)C(=O)O
InChI
InChI=1S/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)
InChIKey
OMNHTTWQSSUZHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-3,5-dimethylbenzoic acid
CAS: 4919-37-3
CID: 138387
Formula: C9H10O3
MW: 166.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.17
XLogP30.9
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
Complexity167
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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