5-Methoxyisophthalic acid

C9H8O5CAS 46331-50-4196.16 g/mol

Open in Covalent MOL file
OOOHOOH
Carboxylic acidEther

Properties

Molecular formula
C9H8O5
Molar mass
196.16 g/mol
Exact mass
196.0372 Da
logP
1.09Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
46331-50-4
SMILES
COC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChIKey
POSMIIJADZKUPL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)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

1 names
  • 5-Methoxybenzene-1,3-dicarboxylic acid

Work with 5-Methoxyisophthalic 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

3,5-Dimethoxybenzoic acid1132-21-492 % similar 3-Bromo-5-methoxybenzoic acid157893-14-677 % similar 3-Chloro-5-methoxybenzoic acid82477-67-674 % similar 3-Methoxybenzoic acid586-38-968 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-168 % similar p-Anisic acid100-09-466 % similar 3-Methoxy-5-nitrobenzoic acid78238-12-764 % similar Trimesic acid554-95-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxyphthalic acid1885-13-8 7-Hydroxy-1,4-benzodioxan-6-carboxylic acid197584-99-9 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-1 3′,4′-Methylenedioxymandelic acid27738-46-1 2-(Carboxymethoxy)benzoic acid635-53-0

Elsewhere

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