4-Methylsulfonylacetophenone

HCID 82529CAS 10297-73-1

기본 정보

표준 SMILES: CC(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: KAVZYDHKJNABPC-UHFFFAOYSA-N
분자식: C9H10O3S
평균 분자량: 198.24 g/mol
단동위원소 질량: 198.03506518

이름 및 식별자

우선 이름: 4-Methylsulfonylacetophenone
IUPAC: 1-(4-methylsulfonylphenyl)ethanone
영어명: 4-Methylsulphonylacetophenone
분자식: C9H10O3S
분자량: 198.24

이름 및 동의어

4'-(Methylsulfonyl)acetophenone4-METHYLSULFONYLACETOPHENONEp-methylsulfonylacetophenone1-(4-(Methylsulphonyl)phenyl)ethan-1-one9D65F147ZNEINECS 233-672-0NSC-4039284-methylsulfonyl acetophenoneDTXSID70145593P-ACETYLPHENYL METHYL SULFONENSC 4039281-[4-(methylsulphonyl)phenyl]ethan-1-one

이름 더 보기

Etoricoxib impurity C4-(Methyl Sulfonyl)Etoricoxib USP RC AEtocoxib impurity 14'-Mesylacetophenone4-MethylsulphonylaceAcetophenone Impurity 2Etoricoxib Related CoMpound A

1-(4-(METHYLSULFONYL)PHENYL)-ETHANONERefChem:525720DTXCID4068084233-672-010297-73-11-(4-(Methylsulfonyl)phenyl)ethanone1-(4-methylsulfonylphenyl)ethanone4-(Methylsulfonyl)acetophenone

데이터베이스 식별자

CAS: 10297-73-1
PubChem CID: 82529
DTXSID: DTXSID70145593
ChEMBL: CHEMBL41043
UNII: 9D65F147ZN
EC Number: 233-672-0
Nikkaji: J236.753J

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 59.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 278

실험 및 물리화학적 성질

LogP0.33

물리화학적 성질

녹는점: 126 · 126-129 °C(lit.)
끓는 점: 305.56 °C · 305.56°C (rough estimate)
밀도: 1.3339 · 1.3339 (rough estimate)
굴절률: 1.525 · 1.5250 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 결정질 분말 또는 바늘
색상: 흰색에서 약간 노란색
InChI: InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3
InChIKey: KAVZYDHKJNABPC-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(S(C)(=O)=O)C=C1)C

화학적 성질

white to slightly yellow cryst. powder or needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.