chempirical

Mono-methyl isophthalate

C9H8O4CAS 1877-71-0180.16 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEster

Properties

Molecular formula
C9H8O4
Molar mass
180.16 g/mol
Exact mass
180.0423 Da
logP
1.17Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
1877-71-0
SMILES
COC(=O)C1=CC=CC(=C1)C(=O)O
InChIKey
WMZNGTSLFSJHMZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)

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Names and synonyms

1 names
  • 3-(Methoxycarbonyl)benzoic acid

Work with Mono-methyl isophthalate

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

Dimethyl isophthalate1459-93-476 % similar Isophthalic acid121-91-566 % similar Methyl 3-hydroxybenzoate19438-10-963 % similar 1-Methyl 5-amino-1,3-benzenedicarboxylate28179-47-762 % similar m-Chlorobenzoic acid methyl ester2905-65-960 % similar Methyl m-fluorobenzoate455-68-560 % similar Methyl 3-bromobenzoate618-89-360 % similar Methyl m-toluate99-36-560 % 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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