Toluene-p-sulphonic anhydride

HCID 77773CAS 4124-41-8

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: PDVFSPNIEOYOQL-UHFFFAOYSA-N
분자식: C14H14O5S2
평균 분자량: 326.4 g/mol
단동위원소 질량: 326.02826555

이름 및 식별자

우선 이름: Toluene-p-sulphonic anhydride
IUPAC: (4-methylphenyl)sulfonyl 4-methylbenzenesulfonate
영어명: P-Toluenesulfonic anhydride
분자식: C14H14O5S2
분자량: 326.38

이름 및 동의어

p-Toluenesulfonic anhydride4124-41-8Toluene-p-sulphonic anhydrideEINECS 223-926-9DTXSID50194160RefChem:898585DTXCID60116651223-926-94-Methylbenzenesulfonic anhydride4-Toluenesulfonic anhydride(4-methylphenyl)sulfonyl 4-methylbenzenesulfonateMFCD00008548

이름 더 보기

Tosic anhydridep-Tolylsulfonyl 4-methylbenzenesulfonateToluene-p-anhydride3-Toluenesulfonicanhydridep-Toluenesulfonyl anhydride

Benzenesulfonic acid, 4-methyl-, anhydrideP-Toluenesulfonicanhydridep-toluene sulfonic anhydrideToluene-4-sulfonic anhydride4-methylbenzenesulfonyl 4-methylbenzene-1-sulfonate4-Toluenesulfonic anhydride; Toluene-4-sulfonic acid ahnydride; Toluenesulfonic anhydride; Tosylic anhydride; p-Toluenesulfonic acid anhydride4-toluenesulfonic acid anhydridep-Toluenesulphonic anhydride

데이터베이스 식별자

CAS: 4124-41-8
PubChem CID: 77773
DTXSID: DTXSID50194160
EC Number: 223-926-9
Nikkaji: J224.933B

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 94.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 475

물리화학적 성질

녹는점: 121 · 121-127 °C(lit.)
끓는 점: 478 · 478.0±48.0 °C(Predicted)
밀도: 1.361 · 1.361±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
물리적 상태: 분말, 결정 및/또는 덩어리
색상: 미색에서 회색까지
BRN: 2223702 · 2223702
InChI: 1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey: PDVFSPNIEOYOQL-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)OS(=O)(=O)c2ccc(C)cc2

화학적 성질

Off-white to cream powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

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

Aggregated GHS information provided per 53 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

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

안전 데이터

wgk: 3
ridadr: UN 2585 8/PG 3
HS 번호: 29041000
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
F 고인화성물질: 10-21
위험 참고 사항: Irritant
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야

용도p-Toluenesulfonic anhydride has been employed as reagent in palladium-catalyzed allylic alkenylation of allylic alcohols with n-butyl acrylate.

일반 설명p-Toluenesulfonic anhydride acts as electrophilic species and activates 2-deoxy-sugar hemiacetals in situ, which reacts stereoselectively with nucleophilic acceptors to afford β-anomers.