Benzoic acid, 2-mercapto-, methyl ester

HCID 21009CAS 4892-02-8

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Grundinformationen

Standard-SMILES: COC(=O)c1ccccc1S
InChIKey: BAQGCWNPCFABAY-UHFFFAOYSA-N
Summenformel: C8H8O2S
Durchschnittliche Molmasse: 168,21 g/mol
Monoisotopische Masse: 168,0245005

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 2-mercapto-, methyl ester
IUPAC: methyl 2-sulfanylbenzoate
Englischer Name: Methyl thiosalicylate
Summenformel: C8H8O2S
Molmasse: 168.21

Namen und Synonyme

Benzoic acid, 2-mercapto-, methyl esterRefChem:565658Methyl thiosalicylateMethyl 2-mercaptobenzoate4892-02-8Methyl 2-sulfanylbenzoateMFCD00060678Methyl o-mercaptobenzoatemethyl-2-mercaptobenzoateUSAF MA-15Methyl-o-mercaptobenzoate2-(Methoxycarbonyl)thiophenol

Weitere Namen anzeigen

Methyl 2-ThiosalicylateCL058thiosaLNSC 30156METHYL THIOSALICYLATMethyl thiosalicyateMethylThiosalicylate>

BENZOIC ACID, o-MERCAPTO-, METHYL ESTER2-carbmethoxy thiophenol2-Mercaptobenzoic Acid Methyl EsterNSC-30156methyl 2-mercapto-benzoateAI3-26181NSC30156SY025573

Datenbank-Bezeichner

CAS: 4892-02-8
PubChem CID: 21009
DTXSID: DTXSID30863468
UNII: 66T62U8QUZ
EC Number: 628-716-4
Nikkaji: J42.043C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 27,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 164 °C · 164 °C
Siedepunkt: 98 · 98-100 °C/2 mmHg (lit.)
Dichte: 1.223 g/mL · 1.223 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.591(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 5.84 · 5.84±0.43(Predicted)
Aggregatzustand: Liquid
Wichte: 1.223 · 1.223
Farbe: Clear colorless to light yellow or light green
Stabilität: Air Sensitive
InChI: InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChIKey: BAQGCWNPCFABAY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1S
CAS Datenbank: 4892 · 4892-02-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, 2-mercapto-, methyl ester

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29309090
RTECS-Nr.: DH3500000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl thiosalicylate may be used:in the synthesis of thioxanthone, an efficient enantioselective organocatalyst for the intramolecular [2+2] photocycloaddition reactionas anionic bidentate ligand, in the preparation of ′2+1′ type complexes of [(99m)Tc]-tricarbonyltechnetium(I) and [(188)Re]-tricarbonylrhenium(I)in the synthesis of a series of benzisothiazolone derivativesin the synthesis of a new fused benzoheterocyclic compound, [1]benzothieno[3,2-b]furan