2,5-Dihydroxy-1,4-benzenediacetic acid

C₁₀H₁₀O₆CAS 5488-16-4226.18 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol

Properties

Molecular formula: C₁₀H₁₀O₆
Molar mass: 226.18 g/mol
Exact mass: 226.0477 Da
Melting point: 233 °C
logP: 0.35Crippen estimate
Polar surface area: 115.1 Å²
H-bond donors / acceptors: 4 / 4
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5488-16-4

SMILES

O=C(O)Cc1cc(O)c(CC(=O)O)cc1O

InChIKey

MCLKERLHVBEZIW-UHFFFAOYSA-N

InChI

InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

5 names

1,4-Benzenediacetic acid, 2,5-dihydroxy-
p-Benzenediacetic acid, 2,5-dihydroxy-
NSC 30144
2-2′-(2,5-Dihydroxy-1,4-phenylene)diacetic acid
2-[4-(Carboxymethyl)-2,5-dihydroxyphenyl]acetic acid

Reactions

2,5-DIHYDROXY-p-BENZENEDIACETIC ACID (p-Benzenediacetic acid, 2,5-dihydroxy-)product

Work with 2,5-Dihydroxy-1,4-benzenediacetic 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

Homogentisic acid451-13-872 % similar (2-Hydroxyphenyl)acetic acid614-75-568 % similar 1,2-Benzenediacetic acid7500-53-056 % similar 3,4-Dihydroxyphenylacetic acid102-32-955 % similar (2,4,5-Trifluorophenyl)acetic acid209995-38-052 % similar (2-Chlorophenyl)acetic acid2444-36-250 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-350 % similar 3,5-Dihydroxyphenylacetic acid4670-09-150 % similar

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

Same formula

2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid]2245-53-6 1,2-Phenylenedioxydiacetic acid5411-14-3

Elsewhere

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