CAS 4892-02-8 Benzoic acid, 2-mercapto-, methyl ester (HCID 21009)

Names & identifiers

Preferred name: Benzoic acid, 2-mercapto-, methyl ester
IUPAC: methyl 2-sulfanylbenzoate
English name: Methyl thiosalicylate
Molecular formula: C8H8O2S
Molecular weight: 168.21

Names & synonyms

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

Show more names

Methyl 2-ThiosalicylateCL058thiosaLNSC 30156METHYL THIOSALICYLATMethyl thiosalicyateMethylThiosalicylate>

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 27.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 164 °C · 164 °C
Boiling point: 98 · 98-100 °C/2 mmHg (lit.)
Density: 1.223 g/mL · 1.223 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.591(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 5.84 · 5.84±0.43(Predicted)
form: Liquid
Specific Gravity: 1.223 · 1.223
color: Clear colorless to light yellow or light green
Sensitive: Air Sensitive
Stability: 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 DataBase Reference: 4892 · 4892-02-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 3500000 · DH3500000
HazardClass: IRRITANT
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: DH3500000
hs_code: 29309090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesMethyl 2-Mercaptobenzoate (cas# 4892-02-8) is a compound useful in organic synthesis.

UsesMethyl 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

General DescriptionMethyl thiosalicylate may be benefecial in preventing mercury-induced toxicity.