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3,4-Dimethylbenzoic acid

CAT: 0926-FD54829-01Size: 0.05 kgDry Ice: NoHazardous: No
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CAS Number
619-04-5
MDL Number
MFCD00002524
Smiles
Cc1ccc (cc1C) C (=O) O
Molecular Formula
C9H10O2
Molecular Weight
150.17 g/mol
Controlled
No

Chemical Information

3,4-Dimethylbenzoic acid

3,4-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4-dimethylbenzoate.

CAS Number619-04-5
PubChem CID12073
IUPAC Name3,4-dimethylbenzoic acid
Molecular FormulaC9H10O2
Molecular Weight150.17
XLogP2.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity154
SMILES
CC1=C(C=C(C=C1)C(=O)O)C
InChI
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
InChIKey
OPVAJFQBSDUNQA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dimethylbenzoic acid
CAS: 619-04-5
CID: 12073
Formula: C9H10O2
MW: 150.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.17
XLogP32.7
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
Complexity154
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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