Butyl-p-toluenesulfonate

HCID 13066CAS 778-28-9

기본 정보

표준 SMILES: CCCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: QYJXDIUNDMRLAO-UHFFFAOYSA-N
분자식: C11H16O3S
평균 분자량: 228.31 g/mol
단동위원소 질량: 228.08201537

이름 및 식별자

우선 이름: Butyl-p-toluenesulfonate
IUPAC: butyl 4-methylbenzenesulfonate
영어명: Butyl p-toluenesulfonate
분자식: C11H16O3S
분자량: 228.31

이름 및 동의어

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

이름 더 보기

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

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 51.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 258

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzenesulfonic Acid Derivatives

SpringerMaterials PropertiesOptical coefficient

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

물리화학적 성질

끓는 점: 170 · 170-172 °C (10 mmHg)
밀도: 1.12 · 1.12
증기압: 0.031 Pa · 0.031Pa at 25℃
굴절률: 1.503 · 1.503-1.505
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨)
물리적 상태: 액체
색상: 투명하고 연한 노란색에서 갈색을 띤다.
수용성: 44.9 mg/L · 44.9mg/L at 20℃
InChI: InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKey: QYJXDIUNDMRLAO-UHFFFAOYSA-N
SMILES: C1(S(OCCCC)(=O)=O)=CC=C(C)C=C1
LogP: 2.8 at · 2.8 at 20℃
EPA: 4 · Benzenesulfonic acid, 4-methyl-, butyl ester (778-28-9)

화학적 성질

clear light yellow to brownish liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 데이터

tsca: TSCA listed
rtecs: XT6400000
HS 번호: 29041000
risk_code: 36/37/38-22
hazard_code: Xn
safety_code: 37/39-26
기존화학 물질: KE-05-0859

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

개요Butyl 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.

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

상·하류 제품 정보

하류 제품

공급사50 곳

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