Monomethyl sulfate

HCID 6412

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Basic information

CAS: 75-93-4
Standard SMILES: COS(=O)(=O)O
InChIKey: JZMJDSHXVKJFKW-UHFFFAOYSA-N
Molecular formula: CH4O4S
Average molar mass: 112.11 g/mol
Monoisotopic mass: 111.98302961

Overview

Methyl sulfate is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is an alkyl sulfate and a one-carbon compound. It is a conjugate acid of a methyl sulfate(1-).

Names & identifiers

Preferred name: Monomethyl sulfate
IUPAC: methyl hydrogen sulfate
English name: methyl hydrogen sulphate
Molecular formula: CH4O4S
Molecular weight: 112.11

Names & synonyms

Methyl sulfate75-93-4Methoxysulfonic acidMONOMETHYL SULFATEMethylsulfuric acidR24I7CLU7KCHEBI:17760RefChem:818081DTXCID1023732200-916-2DTXSID3043732methyl hydrogen sulfate

Show more names

(Sulfooxy)methaneGlimepiride Impurity 31Sulfuric acid methyl esterMethyl bisulfate Sodium SaltSulfuric acid hydrogen methyl ester

Sulfuric acid, monomethyl esterMethyl hydrogen sulphatesulfuric acid monomethyl estermethylsulfatemethyl sulphateMethyl bisulfateUNII-R24I7CLU7Kmethanol sulfate

Database identifiers

CAS: 75-93-4
PubChem CID: 6412
DTXSID: DTXSID2047983
ChEMBL: CHEMBL3219364
ChEBI: CHEBI:17760
UNII: R24I7CLU7K
EC Number: 200-916-2
Nikkaji: J1.470B

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 72 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 104

Experimental & physicochemical properties

Chemical ClassesIonic Liquids

Collision Cross Section113.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0042406]

Physicochemical properties

Melting point: -30 °C · <-30 °C
Boiling point: 77 · 77-79 °C(Press: 2 Torr)
Density: 415 · d415 1.45-1.47
refractive index: 1.449 · 1.4490 (estimate)
pka: -3.35 · -3.35±0.15(Predicted)
Stability: Stable. Incompatible with strong oxidizing agents.
FDA UNII: 24 I7CLU7K · R24I7CLU7K
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
RIDADR: 2927 · 2927
HazardClass: 6.1 · 6.1(a)
PackingGroup: II

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Sulfuric acid, monomethyl ester

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

ridadr: 2927
Signal word: Danger
Symbol(GHS): GHS05
hazard_class: 6.1(a)
packing_group: II
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501