3,4,5-Trihydroxybenzaldehyde hydrate

C₇H₈O₅CAS 207742-88-9172.14 g/mol

Open in Covalent MOL file

Aldehyde Phenol

Properties

Molecular formula: C₇H₈O₅
Molar mass: 172.14 g/mol
Exact mass: 172.0372 Da
logP: -0.21Crippen estimate
Polar surface area: 109.3 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 1

Hazards

Warning

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

Aggregated from 38 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

207742-88-9

SMILES

C1=C(C=C(C(=C1O)O)O)C=O.O

InChIKey

OSEOMYNJYKADOS-UHFFFAOYSA-N

InChI

InChI=1S/C7H6O4.H2O/c8-3-4-1-5(9)7(11)6(10)2-4;/h1-3,9-11H;1H2

Weigh it out

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

Names and synonyms

1 names

3,4,5-Trihydroxybenzaldehyde monohydrate

Work with 3,4,5-Trihydroxybenzaldehyde hydrate

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.

3,4,5-Trihydroxybenzaldehyde13677-79-7Anhydrous

Similar compounds

3,4-Dihydroxy-5-methoxybenzaldehyde3934-87-058 % similar 3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-056 % similar 2-Hydroxy-1,3,5-benzenetricarbaldehyde81502-74-154 % similar Protocatechuic aldehyde139-85-552 % similar 3,5-Difluoro-4-hydroxybenzaldehyde118276-06-550 % similar 4-Hydroxy-3,5-diiodobenzaldehyde1948-40-950 % similar 3,5-Dimethyl-4-hydroxybenzaldehyde2233-18-350 % similar 3,5-Dichloro-4-hydroxybenzaldehyde2314-36-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Oxo-1,2-cyclopentanedicarboxylic acid1703-61-3

Elsewhere

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