chempirical

2-Methyl-1,4-benzenedicarboxylic acid

C9H8O4CAS 5156-01-4180.16 g/mol

Open in Covalent MOL file
OOHOOH
Carboxylic acid

Properties

Molecular formula
C9H8O4
Molar mass
180.16 g/mol
Exact mass
180.0423 Da
logP
1.39Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5156-01-4
SMILES
CC1=C(C=CC(=C1)C(=O)O)C(=O)O
InChIKey
UFMBOFGKHIXOTA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

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Names and synonyms

1 names
  • 2-Methylterephthalic acid

Work with 2-Methyl-1,4-benzenedicarboxylic 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

4-Acetyl-2-methylbenzoic acid55860-35-077 % similar 3,4-Dimethylbenzoic acid619-04-572 % similar 2,4-Dimethylbenzoic acid611-01-868 % similar 4-Hydroxy-3-methylbenzoic acid499-76-366 % similar 4-Iodo-3-methylbenzoic acid52107-87-666 % similar 4-Hydroxy-2-methylbenzoic acid578-39-266 % similar Trimellitic acid528-44-966 % similar 2,5-Dimethylterephthalic acid6051-66-764 % similar

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

Same formula

5-Acetylsalicylic acid13110-96-8 p-Hydroxyphenylpyruvic acid156-39-8 Monomethyl terephthalate1679-64-7 Mono-methyl isophthalate1877-71-0 (4-Formylphenoxy)acetic acid22042-71-3 p-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0

Elsewhere

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