chempirical

2,5-Dimethylbenzoic acid

C9H10O2CAS 610-72-0150.18 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
132 °C
logP
2.00Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
610-72-0
SMILES
Cc1ccc(C)c(C(=O)O)c1
InChIKey
XZRHNAFEYMSXRG-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)

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

Names and synonyms

3 names
  • Benzoic acid, 2,5-dimethyl-
  • Isoxylic acid
  • 2-Carboxy-1,4-dimethylbenzene

Work with 2,5-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

2,4-Dimethylbenzoic acid611-01-873 % similar 4-Methylphthalic acid4316-23-872 % similar 2-Iodo-5-methylbenzoic acid52548-14-869 % similar 5-Iodo-2-methylbenzoic acid54811-38-066 % similar 5-Methylsalicylic acid89-56-566 % similar 5-Amino-2-methylbenzoic acid2840-04-264 % similar 2-Amino-5-methylbenzoic acid2941-78-864 % similar 5-Fluoro-2-methylbenzoic acid33184-16-664 % 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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