Bromoethanesulfonic acid

HCID 33662

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Basic information

CAS: 26978-65-4
Standard SMILES: O=S(=O)(O)CCBr
InChIKey: OQFSYHWITGFERZ-UHFFFAOYSA-N
Molecular formula: C2H5BrO3S
Average molar mass: 189.03 g/mol
Monoisotopic mass: 187.91427712

Overview

RN given refers to parent cpd; a methanogenic inhibitor

Names & identifiers

Preferred name: Bromoethanesulfonic acid
IUPAC: 2-bromoethanesulfonic acid
English name: 2-Bromo-1-ethanesulfonic acid
Molecular formula: C2H5BrO3S
Molecular weight: 189.03

Names & synonyms

2-BROMOETHANESULFONIC ACID26978-65-4F7W8SD7W42DTXSID30181477RefChem:570348DTXCID40103968248-150-8Bromoethanesulfonic acid2-Bromo-1-ethanesulfonic acid2-Bromoethanesulphonic acidEthanesulfonic acid, 2-bromo-2-bromoethane-1-sulfonic acid

Show more names

2-BROMOETHANESULPHONIC ACID, 98+%

MFCD080593522-Bromanylethanesulfonic AcidC2H5BrO3S2-bromoethane-sulphonate2-BromoethanesulfonicAcidEINECS 248-150-8UNII-F7W8SD7W42SCHEMBL24926

Database identifiers

CAS: 26978-65-4
PubChem CID: 33662
DTXSID: DTXSID30181477
UNII: F7W8SD7W42
EC Number: 248-150-8
Nikkaji: J23.384F

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 120

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfonic Acids, Alkyl

Physicochemical properties

Melting point: 42 · 42-44 C
Boiling point: 192 · 192-195 C
Density: 2.026 · 2.026±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 1.14 · 1.14±0.50(Predicted)
LogP: -1.192 · -1.192 (est)
CAS DataBase Reference: 26978 · 26978-65-4(CAS DataBase Reference)
FDA UNII: 7 W8SD7W42 · F7W8SD7W42
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H314-H330
Precautionary statements: 260 · P260-P280-P284-P301+P310-P305+P351+P338-P310
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36