Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)

HCID 67942CAS 433-06-7

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)OCC(F)(F)F)cc1
InChIKey: IGKCQDUYZULGBM-UHFFFAOYSA-N
분자식: C9H9F3O3S
평균 분자량: 254.23 g/mol
단동위원소 질량: 254.02244981

이름 및 식별자

우선 이름: Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
IUPAC: 2,2,2-trifluoroethyl 4-methylbenzenesulfonate
영어명: 2,2,2-TRIFLUOROETHYL P-TOLUENESULFONATE
분자식: C9H9F3O3S
분자량: 254.23

이름 및 동의어

2,2,2-Trifluoroethyl tosylateEthanol, 2,2,2-trifluoro-, 4-methylbenzenesulfonateEthanol, 2,2,2-trifluoro-, p-toluenesulfonate2,2,2-Trifluoroethyl p-toluenesulphonateEthanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)EINECS 207-085-5NSC 77401DTXSID90883384RefChem:592093DTXCID901022919Ethanol, 2,2,2-trifluoro-, p-toluenesulfonate (8CI)207-085-5

이름 더 보기

2,2,2-trifluoroethyl ester100532TrifluoroethyltosylateAzithromycin Impurity 742,2,2-TRIFLUOROETHYL P-TOo-(p-tosyl)a,a,a,-trifluoroethanol

433-06-72,2,2-Trifluoroethyl 4-methylbenzenesulfonate2,2,2-Trifluoroethyl p-toluenesulfonateTrifluoroethanol tosylate2,2,2-trifluoroethyl 4-methylbenzene-1-sulfonateMFCD00000443trifluorethyltosylate2,2,2-trifluoroethyl-p-toluenesulfonate

데이터베이스 식별자

CAS: 433-06-7
PubChem CID: 67942
DTXSID: DTXSID90883384
UNII: 8EG3GP9XGW
EC Number: 207-085-5
Nikkaji: J196.121G

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 51.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 310

물리화학적 성질

녹는점: 36 · 36-38 °C(lit.)
끓는 점: 87 · 87-92 °C0.1 mm Hg(lit.)
밀도: 1 g/cm3 · 1 g/cm3
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름(소량으로 용해), 메탄올(소량으로 용해)
물리적 상태: 고체
색상: 흰색에서 황백색까지
BRN: 2699394 · 2699394
안정성: 흡습성
InChI: 1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3
InChIKey: IGKCQDUYZULGBM-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)OCC(F)(F)F
NIST: 2 · Ethanol, 2,2,2-trifluoro-, 4-methylbenzenesulfonate(433-06-7)
EPA: 2 · Ethanol, 2,2,2-trifluoro-, 4-methylbenzenesulfonate (433-06-7)

화학적 성질

WHITE CRYSTALLINE SOLID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29049090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationEthanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate): INACTIVE

응용 분야

용도2,2,2-Trifluoroethyl Tosylate is a trifluoroethylation agent used in the preparation of 2,2,2-trifluoroethyl phenyl sulfone, a potential 2,2,2-trifluoroethyl pronucleophile.