1,4-Benzodioxane-2-carboxylic acid

C₉H₈O₄CAS 3663-80-7180.16 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₉H₈O₄
Molar mass: 180.16 g/mol
Exact mass: 180.0423 Da
Melting point: 116–117 °C
logP: 0.91Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed22.2% of notifiers
H315 Causes skin irritation77.8% of notifiers
H318 Causes serious eye damage11.1% of notifiers
H319 Causes serious eye irritation77.8% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 9 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3663-80-7

SMILES

O=C(O)C1COc2ccccc2O1

InChIKey

HMBHAQMOBKLWRX-UHFFFAOYSA-N

InChI

InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)

Weigh it out

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

Names and synonyms

8 names

1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-
1,4-Benzodioxan-2-carboxylic acid
2,3-Dihydro-1,4-benzodioxin-2-carboxylic acid
RX 811056
(±)-1,4-Benzodioxan-2-carboxylic acid
2,3-Dihydro-1,4-benzodioxine-2-carboxylic acid
2,3-Dihydrobenzo[b][1,4]dioxine-2-carboxylic acid
2,3-Dihydro-1,4-benzodioxine-3-carboxylic acid

Work with 1,4-Benzodioxane-2-carboxylic 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.

(R)-1,4-Benzodioxane-2-carboxylic acid70918-53-5Defined stereoisomer 1,4-Benzodioxane-2-carboxylic acid34385-93-8

Similar compounds

2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-961 % similar Chromane-2-carboxylic acid51939-71-058 % similar Ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate4739-94-055 % similar (S)-1,4-Benzodioxan-2-carboxypiperazine401941-54-651 % similar N-1,4-Benzodioxane-2-carbonyl piperazine70918-00-251 % similar 1-(1,4-Benzodioxan-2-ylcarbonyl)piperazine hydrochloride70918-74-048 % similar 2-Phenoxybutanoic acid13794-14-448 % similar 2,3-Dihydro-1,4-benzodioxin-2-methanol3663-82-946 % 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 Mono-methyl isophthalate1877-71-0 (4-Formylphenoxy)acetic acid22042-71-3 p-Acetoxybenzoic acid2345-34-8 Methyl 3-formyl-4-hydroxybenzoate24589-99-9 Phenylmalonic acid2613-89-0

Elsewhere

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