메탄설포닐아세트산

2-Methanesulfonylacetic acid

HCID 3732841

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2516-97-4
표준 SMILES: CS(=O)(=O)CC(=O)O
InChIKey: NYEHUAQIJXERLP-UHFFFAOYSA-N
분자식: C3H6O4S
평균 분자량: 138.14 g/mol
단동위원소 질량: 137.99867967

이름 및 식별자

우선 이름: 2-Methanesulfonylacetic acid
IUPAC: 2-methylsulfonylacetic acid
현지명: 메탄설포닐아세트산
영어명: Methanesulfonylacetic acid
분자식: C3H6O4S
분자량: 138.14

이름 및 동의어

2-Methanesulfonylacetic acid(methylsulfonyl)acetic acidRefChem:474089607-581-52516-97-42-(Methylsulfonyl)acetic acidMETHANESULFONYLACETIC ACID2-methylsulfonylacetic Acidmethylsulfonylacetic acidMFCD00051843Acetic acid, 2-(methylsulfonyl)-methanesulphonyl acetic acid

이름 더 보기

메탄설포닐아세트산Mesylacetic acidRARECHEM AL BO 029211-methylheptanoicacidMethylsulfonylaceticacidMethylsulphonylacetic acidCarboxymethylmethyl sulfoneMETHANESULPHONYLACETIC ACID

methanesulfonyl acetic acidSCHEMBL1901422-( Methylsulfonyl) Acetic Acidmethanesulfonylacetic acid, AldrichCPRAKOS000174931CS-W004723Acetic acid, (methylsulfonyl)-Methanesulfonyl-acetic acid

데이터베이스 식별자

CAS: 2516-97-4
PubChem CID: 3732841
DTXSID: DTXSID90395674
EC Number: 607-581-5
Nikkaji: J135.766B

물성

구조 계산 물성

XLogP: -0.8
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 118 · 118-120°C
끓는 점: 423.6 · 423.6±28.0 °C(Predicted)
밀도: 1.474 · 1.474
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1 · pK1:2.36 (25°C)
물리적 상태: 결정질 고체
색상: 하얀색
수용성: 물에 용해됩니다.
BRN: 1760342 · 1760342
InChI: InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
InChIKey: NYEHUAQIJXERLP-UHFFFAOYSA-N
SMILES: C(O)(=O)CS(C)(=O)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.

Warning

H315 (90.9%): 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 11 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.