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

HCID 6639CAS 80-41-1

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)OCCCl)cc1
InChIKey: ZXNMIUJDTOMBPV-UHFFFAOYSA-N
분자식: C9H11ClO3S
평균 분자량: 234.7 g/mol
단동위원소 질량: 234.01174289

이름 및 식별자

우선 이름: Ethanol, 2-chloro-, 1-(4-methylbenzenesulfonate)
IUPAC: 2-chloroethyl 4-methylbenzenesulfonate
영어명: 2-CHLOROETHYL P-TOLUENESULFONATE
분자식: C9H11ClO3S
분자량: 234.7

이름 및 동의어

2-Chloroethyl p-toluenesulfonate2-Chloroethyl toluene-4-sulphonateEthanol, 2-chloro-, 1-(4-methylbenzenesulfonate)DTXSID20883256RefChem:592335DTXCID501022800201-277-280-41-12-Chloroethyl 4-methylbenzenesulfonate2-Chloroethyl tosylate2-Chloroethyl p-tosylate2-Tosyloxyethyl chloride

이름 더 보기

2-chloroethyltosylate2-tosyloxyethylchloride2-Chloroethanol tosylate-Chloroethyl-p-toluenesulfnate2-CHLOROETHYL 4-TOLUENESULFONATEβ-Chloroethyl p-toluenesulfonate2-CHLOROETHYL P-TOLUENESULPHONATE

MFCD00000970Ethanol, 2-chloro-, 4-methylbenzenesulfonate2-Chloroethanol p-toluenesulfonatep-Toluenesulfonic acid, 2-chloroethyl ester2-(p-Toluenesulfonyloxy)ethyl chlorideEthanol, 2-chloro-, p-toluenesulfonateNSC 60792-chloroethyl-p-toluenesulfonate

데이터베이스 식별자

CAS: 80-41-1
PubChem CID: 6639
DTXSID: DTXSID20883256
ChEMBL: CHEMBL166116
EC Number: 201-277-2
Nikkaji: J48.050I

물성

구조 계산 물성

XLogP: 2
극성 표면적: 51.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 250

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

물리화학적 성질

녹는점: 157 · 157-161℃
끓는 점: 153 °C0.3 · 153 °C0.3 mm Hg(lit.)
밀도: 1.294 g/mL · 1.294 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.529(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
색상: 무색~황색으로 투명함
BRN: 1968816 · 1968816
InChI: 1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKey: ZXNMIUJDTOMBPV-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCl
EPA: 2 · Ethanol, 2-chloro-, 4-methylbenzenesulfonate (80-41-1)

화학적 성질

CLEAR COLOURLESS TO YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: XT6475000
ridadr: 2810
HS 번호: 29055900
risk_code: 22
hazard_code: Xn
safety_code: 23-36/37/39-24/25
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationEthanol, 2-chloro-, 1-(4-methylbenzenesulfonate): ACTIVE

응용 분야

용도2-Chloroethyl p-toluenesulfonate was used to develop method for the determination of a variety of hydrophobic aromatic sulfonates by micellar electrokinetic chromatography.