2-[(8-Chloro-1-naphthalenyl)thio]acetic acid

C₁₂H₉ClO₂SCAS 129-94-2252.71 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfide

Properties

Molecular formula: C₁₂H₉ClO₂S
Molar mass: 252.71 g/mol
Exact mass: 252.0012 Da
Melting point: 159–160 °C
logP: 3.67Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

129-94-2

SMILES

O=C(O)CSc1cccc2cccc(Cl)c12

InChIKey

WPNAGQJVWAFQJV-UHFFFAOYSA-N

InChI

InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)

Weigh it out

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

Names and synonyms

7 names

(8-Chloro-1-naphthylthio)acetic acid
2-(8-Chloronaphthalen-1-yl)sulfanylacetic acid
2-[(8-Chloro-1-naphthyl)thio]acetic acid
2-[(8-Chloronaphthalen-1-yl)sulfanyl]acetic acid
Acetic acid, 2-[(8-chloro-1-naphthalenyl)thio]-
Acetic acid, [(8-chloro-1-naphthyl)thio]-
Acetic acid, [(8-chloro-1-naphthalenyl)thio]-

Work with 2-[(8-Chloro-1-naphthalenyl)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

2-[(2,5-Dichlorophenyl)thio]acetic acid6274-27-763 % similar 2-[(Carboxymethyl)thio]benzoic acid135-13-750 % similar (Phenylthio)acetic acid103-04-847 % similar 2-((4-Chlorophenyl)sulfanyl)acetic acid3405-88-746 % similar 2,6-Dichlorophenylacetic acid6575-24-246 % similar o-Chlorophenylacetic acid2444-36-244 % similar 4-Chloroindole-3-acetic acid2519-61-143 % similar 2-Chloro-6-fluorobenzeneacetic acid37777-76-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1,1'-Biphenyl)-4-sulphonyl chloride1623-93-4 4-Chlorophenyl phenyl sulfone80-00-2

Elsewhere

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