p-Tolyl methyl sulfone

HCID 18521CAS 3185-99-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YYDNBUBMBZRNQQ-UHFFFAOYSA-N
분자식: C8H10O2S
평균 분자량: 170.23 g/mol
단동위원소 질량: 170.04015056

개요

Methyl p-tolyl sulfone is an organosulfur compound.

이름 및 식별자

우선 이름: p-Tolyl methyl sulfone
IUPAC: 1-methyl-4-methylsulfonylbenzene
영어명: 1-Methyl-4-(methylsulfonyl)-benzene
분자식: C8H10O2S
분자량: 170.23

이름 및 동의어

3185-99-7Methyl p-tolyl sulfone1-Methyl-4-(methylsulfonyl)benzenep-Tolyl methyl sulfoneBenzene, 1-methyl-4-(methylsulfonyl)-Sulfone, methyl p-tolylp-(Methylsulphonyl)toluenep-(methylsulfonyl)tolueneNSC 2722NSC 29038TG77SM513ANSC-2722

이름 더 보기

1-METHANESULFONYL-4-METHYL-BENZENE4-misyl toluene4-Tolylmethylsulfone1-Methyl-4-(methylsuMethyl 4-tolyl sulfoneMethyl P-Tosyl SulfoneMETHYL P-TOLYL SULPHONE

EINECS 221-682-8NSC-29038DTXSID60752294-METHYLPHENYL METHYL SULFONEpTolyl methyl sulfoneSulfone, methyl ptolyl4(Methylsulfonyl)toluenep(Methylsulphonyl)toluene

데이터베이스 식별자

CAS: 3185-99-7
PubChem CID: 18521
DTXSID: DTXSID6075229
ChEMBL: CHEMBL1088935
ChEBI: CHEBI:234046
UNII: TG77SM513A
EC Number: 221-682-8
Nikkaji: J76.383G

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 42.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 205

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesDiamagnetic susceptibility

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 85 · 85-89 °C(lit.)
끓는 점: 140 °C · 140 °C / 3mmHg
밀도: 1.2238 · 1.2238 (rough estimate)
굴절률: 1.532 · 1.5320 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 607296 · 607296
InChI: InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
InChIKey: YYDNBUBMBZRNQQ-UHFFFAOYSA-N
SMILES: C1(C)=CC=C(S(C)(=O)=O)C=C1
NIST: 1 · Benzene, 1-methyl-4-(methylsulfonyl)-(3185-99-7)
EPA: 1 · Benzene, 1-methyl-4-(methylsulfonyl)- (3185-99-7)

화학적 성질

WHITE TO LIGHT BEIGE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 11.4% (5 of 44) of reports.

Danger

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.