CAS 778-28-9 Butyl-p-toluenesulfonate (HCID 13066)

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Basic information

CAS: 778-28-9
Standard SMILES: CCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: QYJXDIUNDMRLAO-UHFFFAOYSA-N
Molecular formula: C11H16O3S
Average molar mass: 228.31 g/mol
Monoisotopic mass: 228.08201537

Names & identifiers

Preferred name: Butyl-p-toluenesulfonate
IUPAC: butyl 4-methylbenzenesulfonate
English name: Butyl p-toluenesulfonate
Molecular formula: C11H16O3S
Molecular weight: 228.31

Names & synonyms

Butyl 4-methylbenzenesulfonateButyl p-toluenesulfonateButyl tosylateButyl p-methylbenzenesulfonateBenzenesulfonic acid, 4-methyl-, butyl esterButyl-p-toluenesulfonateButyl toluene-4-sulphonaten-butyl tosylateNSC 6190EINECS 212-295-5p-Toluene sulfonic acid, butyl ester00XW1Q3QO1

Show more names

N-BUTYLTOSYLATEbutyltosylateBUTYL P-TOSYLATEBUTYL 4-TOLUENESULFONATEButyl4-toluenesulphonatebutyltoluene-4-sulphonateN-BUTYL P-TOLUENESULFONATEButylpara-toluenesulfonate

CCRIS 9148BRN 1428508AI3-02551NSC-6190DTXSID8061133Butyl ptosylateButylptoluenesulfonatenButyl ptoluenesulfonate

Database identifiers

CAS: 778-28-9
PubChem CID: 13066
DTXSID: DTXSID8061133
UNII: 00XW1Q3QO1
EC Number: 212-295-5
Nikkaji: J48.049E

Properties

Computed structural properties

XLogP: 2.7
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: 258

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

SpringerMaterials PropertiesOptical coefficient

Physical DescriptionClear yellow-brown liquid; [Acros Organics MSDS]

Physicochemical properties

Boiling point: 170 · 170-172 °C (10 mmHg)
Density: 1.12 · 1.12
vapor pressure: 0.031 Pa · 0.031Pa at 25℃
refractive index: 1.503 · 1.503-1.505
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), DMSO (Sparingly)
form: Liquid
color: Clear light yellow to brownish
Water Solubility: 44.9 mg/L · 44.9mg/L at 20℃
InChI

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (63.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 15-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31477

Hazards SummaryIntravenous LD50 (mouse) = 320 mg/kg; [RTECS] An irritant; Harmful by ingestion; [Acros Organics MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (63.3%)

Safety data

tsca: TSCA listed
rtecs: XT6400000
hs_code: 29041000
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS08,GHS07
hazard_code: Xn
safety_code: 37/39-26
Hazard statements: H341-H317
REACH Registrations: Active
Precautionary statements: P201-P202-P281-P308+P313-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 4-methyl-, butyl ester: ACTIVE

Applications · 2 items

DescriptionButyl p-toluenesulphonate (also known as butyl tosylate) is an important sulphonic acid ester compound, primarily used as an intermediate in organic synthesis. It can be used in the synthesis of 4-butoxyacrylonitrile. This substance is an impurity in the local anaesthetic dacronine. Furthermore, it can be used as a PTSM-type additive in the preparation of electrolyte solutions with low-temperature performance.

UsesButyl 4-Methylbenzenesulfonate is used in preparation of highly-branched chain Ammonium Dicarboxylate Salt.