2-[(4-Aminophenyl)thio]acetic acid

C₈H₉NO₂SCAS 104-18-7183.23 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine Sulfide

Properties

Molecular formula: C₈H₉NO₂S
Molar mass: 183.23 g/mol
Exact mass: 183.0354 Da
Melting point: 196–197 °C
logP: 1.45Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled88.6% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

104-18-7

SMILES

Nc1ccc(SCC(=O)O)cc1

InChIKey

CTPIHHXCACYCIV-UHFFFAOYSA-N

InChI

InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)

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

Names and synonyms

13 names · show all

Acetic acid, 2-[(4-aminophenyl)thio]-
Acetic acid, [(p-aminophenyl)thio]-
Acetic acid, [(4-aminophenyl)thio]-
[(p-Aminophenyl)thio]acetic acid
4-Aminophenylthioacetic acid
p-Aminophenylmercaptoacetic acid
4-Aminophenylmercaptoacetic acid
NSC 125376
NSC 43555
(4-Aminophenylsulfanyl)ethanoic acid
2-(4-Aminophenylthio)acetic acid
2-[(4-Aminophenyl)sulfanyl]acetic acid
(4-Aminophenylthio)acetic acid

Work with 2-[(4-Aminophenyl)thio]acetic 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

(Phenylthio)acetic acid103-04-867 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-464 % similar 2-((4-Chlorophenyl)sulfanyl)acetic acid3405-88-764 % similar 2-[(4-Methylphenyl)sulfanyl]acetic acid3996-29-064 % similar (4-Pyridylthio)acetic acid10351-19-661 % similar 4-Aminophenylacetic acid1197-55-355 % similar 3-(4-Aminophenyl)propionic acid2393-17-153 % similar 4-(4-Aminophenyl)butanoic acid15118-60-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl(3-nitrophenyl)sulfane34126-43-7

Elsewhere

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