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3,5-Dimethylbenzoic acid

CAT: 0931-TN9343-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9343-01Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
499-06-9
Target
Others
Related Pathways
Others
Purity
0.9945
Bioactivity
3,5-Dimethylbenzoic acid is a benzoic acid derivative widely used in biochemical experiments and drug synthesis research.
Smiles
O=C(O)C=1C=C(C=C(C1)C)C
Molecular Formula
C9H10O2
Molecular Weight
150.17
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,5-Dimethylbenzoic acid

3,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate.

CAS Number499-06-9
PubChem CID10356
IUPAC Name3,5-dimethylbenzoic acid
Molecular FormulaC9H10O2
Molecular Weight150.17
XLogP2.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity144
SMILES
CC1=CC(=CC(=C1)C(=O)O)C
InChI
InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
UMVOQQDNEYOJOK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethylbenzoic acid
CAS: 499-06-9
CID: 10356
Formula: C9H10O2
MW: 150.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.17
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass150.068079557
Monoisotopic Mass150.068079557
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity144
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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