2-(3-나이트로페닐설포닐)에탄올

Ethanol, 2-[(3-nitrophenyl)sulfonyl]-

HCID 170561

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 41687-30-3
표준 SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)CCO)c1
InChIKey: VMORQDKKMBAQPJ-UHFFFAOYSA-N
분자식: C8H9NO5S
평균 분자량: 231.23 g/mol
단동위원소 질량: 231.02014356

이름 및 식별자

우선 이름: Ethanol, 2-[(3-nitrophenyl)sulfonyl]-
IUPAC: 2-(3-nitrophenyl)sulfonylethanol
현지명: 2-(3-나이트로페닐설포닐)에탄올
영어명: 2-(3-NITROPHENYLSULFONYL)ETHANOL
분자식: C8H9NO5S
분자량: 231.23

이름 및 동의어

Ethanol, 2-[(3-nitrophenyl)sulfonyl]-2-((3-Nitrophenyl)sulfonyl)ethanolEINECS 255-501-92-((3-Nitrophenyl)sulphonyl)ethanolEthanol, 2-((3-nitrophenyl)sulfonyl)-DTXSID2068343EC 255-501-92-[(3-Nitrophenyl)sulfonyl]ethanol2-[(3-Nitrophenyl)sulphonyl]ethanolRefChem:592130DTXCID6039972255-501-9

이름 더 보기

2-(3-나이트로페닐설포닐)에탄올2-(3-나이트로페닐설포닐)에탄올(2-(3-NITROPHENYLSULFONYL)ETHANOL)2-(3-니트로페닐설포닐)에탄올2-[(3-nitrophenyl)sulfonyl]-ethano2-((3-Nitrophenyl)sulfonyl)ethan-1-ol(3-Nitrophenyl)β-hydroxyethyl sulfone

41687-30-32-(3-Nitrophenylsulfonyl)ethanol2-(3-nitrophenyl)sulfonylethanolSCHEMBL8541542-(m-nitrobenzenesulfonyl)ethanol2-(3-nitrobenzenesulfonyl)ethanol2-(3-nitrobenzenesulfonyl) ethanol2-(3-nitro-phenylsulfonyl)-ethanol

데이터베이스 식별자

CAS: 41687-30-3
PubChem CID: 170561
DTXSID: DTXSID2068343
EC Number: 255-501-9
Nikkaji: J64.468D

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 109 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 315

물리화학적 성질

녹는점: 76 · 76-78 °C (lit.)
끓는 점: 104.7 ℃ · 104.7℃ at 95.992kPa
밀도: 0.588 g/cm3 · 0.588g/cm3 at 32℃
증기압: 0 Pa · 0Pa at 25℃
저장 조건: room temp
물리적 상태: 고체
산도 계수 (pKa): 13.56 · 13.56±0.10(Predicted)
주요 응용: 진단 검사 제조혈액학조직학
InChI: 1S/C8H9NO5S/c10-4-5-15(13,14)8-3-1-2-7(6-8)9(11)12/h1-3,6,10H,4-5H2
InChIKey: VMORQDKKMBAQPJ-UHFFFAOYSA-N
SMILES: OCCS(=O)(=O)c1cccc(c1)[N+]([O-])=O
LogP: 0.32 at · 0.32 at 32℃ and pH4.37
EPA: 2 · Ethanol, 2-[(3-nitrophenyl)sulfonyl]- (41687-30-3)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.