CAS 80-18-2 Methyl benzenesulfonate (HCID 6630)

Namen und Bezeichner

Bevorzugter Name: Methyl benzenesulfonate
IUPAC: methyl benzenesulfonate
Lokaler Name: Methylbenzolsulfonat
Englischer Name: Methyl benzenesulfonate
Summenformel: C7H8O3S
Molmasse: 172.2

Namen und Synonyme

METHYL BENZENESULFONATE80-18-2Benzenesulfonic acid, methyl esterMethyl benzenesulphonateMethyl besylatemethylbenzenesulfonate20ND3-5Methyl ester of benzenesulphonic acidMFCD00014737METHYL BENZENE SULFONATENSC-321469X50842RM

Weitere Namen anzeigen

nsc06624AKOS BBS-00004424Methyl benzenesulfonMethylbenzoxysulfonateMethyl Benzensulfonate

Benzenesulfonic Acid Methyl EsterCCRIS 9156Atracurium Impurity 38NSC 3214EINECS 201-256-8NSC 06624BRN 0908448AI3-06624

Datenbank-Bezeichner

CAS: 80-18-2
PubChem CID: 6630
DTXSID: DTXSID5052549
UNII: 69X50842RM
EC Number: 201-256-8、690-039-5
Nikkaji: J32.713A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 51,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 196

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Collision Cross Section135.0 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5052549]

Physikochemische Eigenschaften

Schmelzpunkt: -4 °C · -4 °C
Siedepunkt: 147 · 147-150°C 13mm
Dichte: 1.3 · 1.3
Brechungsindex: 1.514 · 1.514-1.516
Flammpunkt: 143 °C · 143 °C
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: Miscible with chloroform, methanol, ethanol and ether. Immiscible with water.
BRN: 908448 · 908448
InChI: 1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: CZXGXYBOQYQXQD-UHFFFAOYSA-N
SMILES: COS(=O)(=O)c1ccccc1
CAS Datenbank: 80 · 80-18-2(CAS DataBase Reference)
NIST chemische Informationen: Benzenesulfonic acid, methyl ester(80-18-2)
EPA chemische Informationen: Benzenesulfonic acid, methyl ester (80-18-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 79 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

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

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 05-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24983

Hazards Summary · 1 Eintrag

Causes altered sleep time (including change in righting reflex) and convulsions in oral lethal-dose studies of mice and rats; Causes impaired liver function tests in 30-day intermittent oral studies of rats; [RTECS] Causes burns; Harmful by ingestion; Suspected mutagen; [Alfa Aesar MSDS] See Ethyl p-methylbenzenesulfonate.

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (96.2%)

Acute Tox. 4 (100%)

Toxikologische Informationen

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 3265
hs_code: 29051990
RTECS-Nr.: DB7151000
risk_code: 34-22-43
hazard_code: C,Xi
hazard_note: Irritant/Corrosive
safety_code: 28A-26-45-36/37/39
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1BSkin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenesulfonic acid, methyl ester: ACTIVE

Anwendungen

VerwendenMethyl benzenesulfonate is a sulfonate ester which acts as a potential genotoxic impurity in drug substances. Further, it exerts genotoxic effects in bacterial and mammalian cell systems.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

Atracuriumbesilat 2-Butynedioic acid, 1,4-bis(4-methoxyphenyl) ester (Methylsulfinyl)benzol Fluortrimethylsilan Methyl-4-nitrobenzolsulfonat (1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-2-[3-(tert-butoxy)-3-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium benzenesulfonate 2-(2-carboxyethyl)-1-[(3,4-dimethoxyphenyl)methyl]-,1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-isoquinolinium benzenesulfonate Trimethylsilylbenzolsulfonat Atracurium Impurity 26 Besylate

Anbieter100 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Zugehörige Reaktionen

20

Reaktionsaufzeichnung erstellen

HRID 17984als Eduktuspto-grants-2010_06

HRID 89665als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 229689als Eduktuspto-grants-2009_07

HRID 315601als EduktTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 497852als Eduktuspto-grants-2005_09

HRID 547720als Eduktuspto-grants-2011_05

HRID 652537als Eduktuspto-grants-1987_06

HRID 1480029als Eduktuspto-grants-2016_08

Notizen zur Verbindung

Wird geladen…

Grundinformationen