chempirical

4-Methylphthalic acid

C9H8O4CAS 4316-23-8180.16 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
Melting point
170 °C
logP
1.39Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
4316-23-8
SMILES
Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIKey
CWJJAFQCTXFSTA-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Weigh it out

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

Names and synonyms

4 names
  • 1,2-Benzenedicarboxylic acid, 4-methyl-
  • Phthalic acid, 4-methyl-
  • 4-Methyl-1,2-benzenedicarboxylic acid
  • NSC 83573

Work with 4-Methylphthalic 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

2,5-Dimethylbenzoic acid610-72-072 % similar 2,4-Dimethylbenzoic acid611-01-872 % similar 2-Amino-4-methylbenzoic acid2305-36-470 % similar 4-Methylsalicylic acid50-85-170 % similar 5-Methylsalicylic acid89-56-570 % similar 2-Amino-5-methylbenzoic acid2941-78-868 % similar 2-Iodo-5-methylbenzoic acid52548-14-868 % similar 2-Chloro-5-methylbenzoic acid6342-60-568 % 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 (4-Formylphenoxy)acetic acid22042-71-3 P-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0 1,3-Benzodioxole-5-acetic acid2861-28-1

Elsewhere

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