1-아미노-2-(이소프로필술포닐)벤젠

2-(Propane-2-sulfonyl)aniline

HCID 12646366CAS 76697-50-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)S(=O)(=O)c1ccccc1N
InChIKey: GMLAMRMKROYXNZ-UHFFFAOYSA-N
분자식: C9H13NO2S
평균 분자량: 199.27 g/mol
단동위원소 질량: 199.06669966

이름 및 식별자

우선 이름: 2-(Propane-2-sulfonyl)aniline
IUPAC: 2-propan-2-ylsulfonylaniline
현지명: 1-아미노-2-(이소프로필술포닐)벤젠
영어명: 1-AMINO-2-(ISOPROPYLSULPHONYL)BENZENE
분자식: C9H13NO2S
분자량: 199.27

이름 및 동의어

76697-50-22-(propane-2-sulfonyl)anilineDTXSID70505557RefChem:462053DTXCID60456367808-271-41-Amino-2-(isopropylsulphonyl)benzene2-(ISOPROPYLSULFONYL)ANILINE2-(Isopropylsulphonyl)anilineMFCD084456032-propan-2-ylsulfonylaniline1-Amino-2-(isopropylsulfonyl)benzene

이름 더 보기

1-아미노-2-(이소프로필술포닐)벤젠2-(isopropylsulfonyl)a362-(IsoPropylsulfonyl)Aniline2-(isopropylsulfonyl)benzenaMine2-(Isopropylsulphonyl)aniline 98%2-(Propane-2-sulfonyl)-phenylaMine

2-Aminophenyl isopropyl sulfone2-(propan-2-ylsulfonyl)aniline2-(propane-2-sulfonyl)phenylamineCS-M2891SB17678AC-29713SY028185EN300-65799

데이터베이스 식별자

CAS: 76697-50-2
PubChem CID: 12646366
DTXSID: DTXSID70505557
EC Number: 808-271-4
Nikkaji: J2.971.436C

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 68.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 253

물리화학적 성질

녹는점: 83 to · 83.0 to 87.0 °C
끓는 점: 381.1 · 381.1±34.0 °C(Predicted)
밀도: 1.194 · 1.194±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 고체
산도 계수 (pKa): -0.79 · -0.79±0.10(Predicted)
색상: 베이지색
InChI: InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
InChIKey: GMLAMRMKROYXNZ-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC=C1S(C(C)C)(=O)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.