Basic information
- CAS
80-18-2- Standard SMILES
COS(=O)(=O)c1ccccc1- InChIKey
CZXGXYBOQYQXQD-UHFFFAOYSA-N- Molecular formula
- C7H8O3S
- Average molar mass
- 172.2 g/mol
- Monoisotopic mass
- 172.01941512
Names & identifiers
- Preferred name
- Methyl benzenesulfonate
- IUPAC
- methyl benzenesulfonate
- English name
- Methyl benzenesulfonate
- Molecular formula
- C7H8O3S
- Molecular weight
- 172.2
Names & synonyms
METHYL BENZENESULFONATE80-18-2Benzenesulfonic acid, methyl esterMethyl benzenesulphonateMethyl besylatemethylbenzenesulfonate20ND3-5Methyl ester of benzenesulphonic acidMFCD00014737METHYL BENZENE SULFONATENSC-321469X50842RM
Show more names
nsc06624AKOS BBS-00004424Methyl benzenesulfonMethylbenzoxysulfonateMethyl Benzensulfonate
Benzenesulfonic Acid Methyl EsterCCRIS 9156Atracurium Impurity 38NSC 3214EINECS 201-256-8NSC 06624BRN 0908448AI3-06624
Database identifiers
- CAS
80-18-2- PubChem CID
- 6630
- DTXSID
DTXSID5052549- UNII
- 69X50842RM
- EC Number
- 201-256-8、690-039-5
- Nikkaji
- J32.713A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 196
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Collision Cross Section135.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID5052549]
Physicochemical properties
- Melting point
- -4 °C · -4 °C
- Boiling point
- 147 · 147-150°C 13mm
- Density
- 1.3 · 1.3
- refractive index
- 1.514 · 1.514-1.516
- Flash point
- 143 °C · 143 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Water Solubility
- 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 DataBase Reference
- 80 · 80-18-2(CAS DataBase Reference)
- FDA UNII
- 69 X50842RM · 69X50842RM
- NIST Chemistry Reference
- Benzenesulfonic acid, methyl ester(80-18-2)
- EPA Substance Registry System
- Benzenesulfonic acid, methyl ester (80-18-2)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H317
- Precautionary statements
- 261 · P261-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C,Xi
- Risk Statements
- 34 · 34-22-43
- Safety Statements
- 28 A-26-45-36/37/39 · 28A-26-45-36/37/39
- RIDADR
- 3265 · 3265
- WGK Germany
- 3 · 3
- RTECS
- 7151000 · DB7151000
- Hazard Note
- Irritant/Corrosive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29051990 · 29051990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralSkin · Acute Tox. 4 OralSkin Corr. 1BSkin Sens. 1
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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]
Hazard information
Regulatory InformationStatus: Active Update: 05-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24983
Hazards Summary
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
Acute Tox. 4 (96.2%)
Acute Tox. 4 (100%)
Toxicology
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.
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DB7151000
- ridadr
- 3265
- hs_code
- 29051990
- risk_code
- 34-22-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C,Xi
- hazard_note
- Irritant/Corrosive
- safety_code
- 28A-26-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302-H314-H317
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralSkin Corr. 1BSkin Sens. 1
- Precautionary statements
- P261-P270-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, methyl ester: ACTIVE
Applications
DescriptionMethyl benzenesulfonate is used as a raw material for the dye and pharmaceutical industries, used as an alkylating agent in organic synthesis for the production of some synthetic dye. It can also be used for the manufacturing the thin-cation exchanger film.
UsesA sulfonate ester as potential genotoxic impurity in drug substances.
UsesMethyl 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.
Preparation methods
PreparationMethyl benzenesulfonate is the effective methylating reagent of synthetic multiple organic intermediate, and industry is at present gone up and mainly adopted Phenylsulfonic acid and methyl alcohol to carry out after the esterification essence to steam, this technology starting material costliness, and reaction time is long, and product yield is low. How to get Methyl benzenesulfonate with high yield, scientists have lots of researcher.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
20 records
Compound notes
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