CAS 778-29-0 But-3-enyl 4-methylbenzenesulfonate (HCID 11299102)

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Basic information

CAS: 778-29-0
Standard SMILES: C=CCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: RMVHRBRSQIDTKT-UHFFFAOYSA-N
Molecular formula: C11H14O3S
Average molar mass: 226.29 g/mol
Monoisotopic mass: 226.06636548

Names & identifiers

Preferred name: But-3-enyl 4-methylbenzenesulfonate
IUPAC: but-3-enyl 4-methylbenzenesulfonate
English name: but-3-en-1-yl 4-methylbenzene-1-sulfonate
Molecular formula: C11H14O3S
Molecular weight: 226.29

Names & synonyms

but-3-en-1-yl 4-methylbenzene-1-sulfonatehomoallyl tosylate3-Butenyl tosylatebut-3-enyl 4-methylbenzenesulfonategamma-butenyl 1-tosylateCH2=CH(CH2)2OTsSCHEMBL865784SCHEMBL9324283RMVHRBRSQIDTKT-UHFFFAOYSA-NHS-4105EN300-7221728but-3-en-1-yl 4-methylbenzenesulfonate

Show more names

Pemetrexed Impurity 43Linagliptin Impurity CD100903-Buten-1-ol, 1-(4-methylbenzenesulfonate)But-3-en-1-ol,4-Methylbenzenesulfonic Acid3-Butene-1-ol ester of p-toluenesulfonic acidp-Toluenesulfonic acid 3-buten-1-ol ester impurity

Database identifiers

CAS: 778-29-0
PubChem CID: 11299102
Nikkaji: J1.367.279B

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 281

Physicochemical properties

Boiling point: 231 °C · 231 °C
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
Symbol(GHS): 7 · GHS07,GHS08,GHS02
Signal word: Warning
Hazard statements: 228 · H228-H319-H315-H335-H351
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P201-P202-P281-P308+P313-P405-P501-P210-P240-P241-P280-P370+P378

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS08,GHS02
Hazard statements: H228-H319-H315-H335-H351
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P201-P202-P281-P308+P313-P405-P501-P210-P240-P241-P280-P370+P378