Gentisic acid

C₇H₆O₄CAS 490-79-9154.12 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol

Properties

Molecular formula: C₇H₆O₄
Molar mass: 154.12 g/mol
Exact mass: 154.0266 Da
Melting point: 199.5 °C
Boiling point: 150 °C (at 12 Torr)
logP: 0.80Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed94% of notifiers
H315 Causes skin irritation94% of notifiers
H319 Causes serious eye irritation94% of notifiers
H335 May cause respiratory irritation92.5% of notifiers

Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

490-79-9

SMILES

O=C(O)c1cc(O)ccc1O

InChIKey

WXTMDXOMEHJXQO-UHFFFAOYSA-N

InChI

InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

Weigh it out

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

Names and synonyms

16 names · show all

Benzoic acid, 2,5-dihydroxy-
2,5-Dihydroxybenzoic acid
Hydroquinonecarboxylic acid
5-Hydroxysalicylic acid
2,5-Dioxybenzoic acid
Gensigen
Gensigon
Carboxyhydroquinone
3,6-Dihydroxybenzoic acid
Gentisinic acid
NSC 27224
NSC 49098
NSC 78825
2,5-DHBA
2,5-DHB
2,5-Dihydroxybenzenecarboxylic acid

Work with Gentisic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sodium gentisate4955-90-2Salt

Similar compounds

2,4-Dihydroxybenzoic acid89-86-172 % similar 4-Hydroxyphthalic acid610-35-571 % similar 4,4'-Dihydroxybiphenyl-3,3'-dicarboxylic acid13987-45-669 % similar 5-Bromosalicylic acid89-55-468 % similar 4-Hydroxyisophthalic acid636-46-467 % similar 3,7-Dihydroxy-2-naphthoic acid83511-07-367 % similar 2,5-Dihydroxyterephthalic acid610-92-463 % similar 5-Iodosalicylic acid119-30-263 % similar

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

Same formula

3,4,5-Trihydroxybenzaldehyde13677-79-7 Patulin149-29-1 2,3,4-Trihydroxybenzaldehyde2144-08-3 2,6-Dihydroxybenzoic acid303-07-1 2,3-Dihydroxybenzoic acid303-38-8 2,4,5-Trihydroxybenzaldehyde35094-87-2 2,4,6-Trihydroxybenzaldehyde487-70-7 Methyl coumalate6018-41-3

Elsewhere

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