4-메틸설포닐페닐아세트산

4-Mesylphenylacetic acid

HCID 572345CAS 90536-66-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIKey: HGGWOSYNRVOQJH-UHFFFAOYSA-N
분자식: C9H10O4S
평균 분자량: 214.24 g/mol
단동위원소 질량: 214.0299798

이름 및 식별자

우선 이름: 4-Mesylphenylacetic acid
IUPAC: 2-(4-methylsulfonylphenyl)acetic acid
현지명: 4-메틸설포닐페닐아세트산
영어명: 4-Methylsulphonylphenylacetic acid
분자식: C9H10O4S
분자량: 214.24

이름 및 동의어

90536-66-64-(Methylsulfonyl)phenylacetic acid2-(4-(Methylsulfonyl)phenyl)acetic acid4-mesylphenylacetic acid2-[4-(methylsulfonyl)phenyl]acetic acid4-(Methylsulfonyl)benzeneacetic acidC39I2W89XI4-(Methylsulfonyl)-benzeneacetic acid4-(Methylsulfonyl)-phenyl acetic acidDTXSID70341331RefChem:524407DTXCID90292412

이름 더 보기

4-메틸설포닐페닐아세트산TIMTEC-BB SBB009970Etoricoxib?USP RC BEtocoxib impurity 24-(Methylsulfonyl)phEtoricoxib impurity MOTHER BUILDING BLOCKSEtoricoxib Impurity 284-Mesylbenzeneacetic acidEtoricoxib Intermediate 5

618-577-84-methylsulphonylphenylacetic acid2-(4-methylsulfonylphenyl)acetic acid(4-methanesulfonylphenyl)acetic acid[4-(Methylsulfonyl)phenyl]acetic acidMFCD002164952-(4-Methanesulfonylphenyl)Acetic Acid4-Methanesulfonylphenylacetic acid

데이터베이스 식별자

CAS: 90536-66-6
PubChem CID: 572345
DTXSID: DTXSID70341331
UNII: C39I2W89XI
EC Number: 618-577-8
Nikkaji: J373.565F

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 293

실험 및 물리화학적 성질

LogP0.06

물리화학적 성질

녹는점: 136 · 136-140 °C(lit.)
끓는 점: 324.37 °C · 324.37°C (rough estimate)
밀도: 1.423 · 1.4230 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.9 · 3.90±0.10(Predicted)
색상: 흰색에서 연한 노란색
수용성: 근소한
BRN: 2646649 · 2646649
InChI: InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: HGGWOSYNRVOQJH-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(S(C)(=O)=O)C=C1

화학적 성질

yellow to beige-brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (20.4%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (20.4%)

안전 데이터

wgk: 3
HS 번호: 29309090
risk_code: 36
hazard_code: Xi
safety_code: 26
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-(Methylsulfonyl)phenylacetic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

제조 방법 · 1건

synthesis of 4-(Methylsulfonyl)phenylacetic acid: 1-(4-Methanesulfonyl-phenyl)-ethanone (20 mmol), morpholine (60 mmol) and elemental sulfur (40 mmol) were added in a round-bottom flask and refluxed for 2 h at 398 K. A 3N solution of NaOH (20 ml) was then added, and the reaction mixture refluxed for an additional 30 min. After cooling, the mixture was filtered and the filtrate was acidified with HCl to pH 6. The solution was again filtered off and washed with ethyl acetate. The resulting aqueous fraction was finally acidified with diluted HCl, to yield the pure product as a white solid. Crystals suitable for X-ray analysis were obtained by slow evaporation of an ethanol/water (1:1 v/v) solution.