chempirical

3,4-Dimethylbenzoic acid

C9H10O2CAS 619-04-5150.18 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C9H10O2
Molar mass
150.18 g/mol
Exact mass
150.0681 Da
Melting point
165 °C
logP
2.00Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
619-04-5
SMILES
Cc1ccc(C(=O)O)cc1C
InChIKey
OPVAJFQBSDUNQA-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Benzoic acid, 3,4-dimethyl-
  • 1-Carboxy-3,4-dimethylbenzene

Work with 3,4-Dimethylbenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3',4'-Dimethyl-biphenyl-4-carboxylic acid122294-09-173 % similar 4-Hydroxy-3-methylbenzoic acid499-76-370 % similar 3-Hydroxy-4-methylbenzoic acid586-30-170 % similar 3-Iodo-4-methylbenzoic acid82998-57-070 % similar 3-Amino-4-methylbenzoic acid2458-12-068 % similar 4-Amino-3-methylbenzoic acid2486-70-668 % similar 3-Fluoro-4-methylbenzoic acid350-28-768 % similar 4-Fluoro-3-methylbenzoic acid403-15-668 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Acetanisole100-06-1 4-Ethoxybenzaldehyde10031-82-0 Methyl phenylacetate101-41-7 (2,3-Dihydro-1-benzofuran-5-yl)methanol103262-35-7 2-Phenylethyl formate104-62-1 Hydroxychavicol1126-61-0 3-Methylphenyl acetate122-46-3 Phenyl glycidyl ether122-60-1

Elsewhere

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