4-Amino-5-chloro-2,3-dihydro-7-benzofurancarboxylic acid

C₉H₈ClNO₃CAS 123654-26-2213.62 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₉H₈ClNO₃
Molar mass: 213.62 g/mol
Exact mass: 213.0193 Da
logP: 1.56Crippen estimate
Polar surface area: 72.5 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

123654-26-2

SMILES

C1COC2=C1C(=C(C=C2C(=O)O)Cl)N

InChIKey

KRMUVKSAOVLXLF-UHFFFAOYSA-N

InChI

InChI=1S/C9H8ClNO3/c10-6-3-5(9(12)13)8-4(7(6)11)1-2-14-8/h3H,1-2,11H2,(H,12,13)

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Names and synonyms

1 names

4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid

Work with 4-Amino-5-chloro-2,3-dihydro-7-benzofurancarboxylic 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-Dichloroanthranilic acid2789-92-650 % similar 4-Amino-5-chloro-2-ethoxybenzoic acid108282-38-849 % similar 2-Amino-3-chlorobenzoic acid6388-47-249 % similar Prucalopride179474-81-848 % similar 2-Amino-4,5-dichlorobenzoic acid20776-61-848 % similar 4-Amino-3,5-dichlorobenzoic acid56961-25-248 % similar Prucalopride succinate179474-85-246 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Acetylamino)-6-chlorobenzoic acid19407-42-2 N-Benzo[1,3]dioxol-5-yl-2-chloro-acetamide227199-07-7

Elsewhere

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