3-니트로벤젠술폰산 글리시딜

Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester

HCID 146490CAS 115314-14-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1
InChIKey: AIHIHVZYAAMDPM-QMMMGPOBSA-N
분자식: C9H9NO6S
평균 분자량: 259.24 g/mol
단동위원소 질량: 259.01505818

이름 및 식별자

우선 이름: Benzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl ester
IUPAC: [(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
현지명: 3-니트로벤젠술폰산 글리시딜
영어명: (S)-(+)-Glycidyl nosylate
분자식: C9H9NO6S
분자량: 259.24

이름 및 동의어

115314-14-2Glycidyl 3-nitrobenzenesulfonate[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonateTH53HZU4D9DTXSID00151046((2S)-Oxiran-2-yl)methyl 3-nitrobenzenesulfonateBenzenesulfonic acid, 3-nitro-, (2S)-2-oxiranylmethyl esterglycidyl 3-NBSRefChem:663602DTXCID5073537(S)-Glycidyl 3-nitrobenzenesulfonate(S)-Oxiran-2-ylmethyl 3-nitrobenzenesulfonate

이름 더 보기

3-니트로벤젠술폰산글리시딜(2,3-에폭시프로판-1-일) 3-나이트로벤젠설포네이트(S)-(+)-글리시딜 3-나이트로벤젠설포네이트(S)-(+)-글리시딜 노실레이트(S)-3-옥시란일메틸 나이트로벤젠설포네이트[(2S)-옥시란-2-일]메틸 3-나이트로벤젠설포네이트1-[(옥시란일메톡시)설폰일]-3-나이트로벤젠3-나이트로벤젠설폰산, 2-옥시란일메틸 에스터3-나이트로벤젠설폰산, 옥시란일메틸 에스터나이트로벤젠설폰산, (S)-3-옥시란일메틸 에스터옥시란일메틸 3-나이트로벤젠설포네이트(S)-(+)-Glycidal nosylate(S)-Glycidyl nosylate 98%(S)-(+)-GLYCIDYL-3-NOSYLATE(S)-Glycidyl Nosylate,98%e.e.(S)-(+)-Glycidyl nosylate,98%

(S)-GLYCIDYL NOSYLATE(S)-(+)-Glycidyl nosylateMFCD00064582(S)-(+)-Glycidyl 3-nitrobenzenesulfonate[(2S)-oxiran-2-yl]methyl 3-nitrobenzene-1-sulfonate(2S)-(+)-Glycidyl 3-nitrobenzenesulfonateBenzenesulfonic acid, 3-nitro-, (2S)-oxiranylmethyl esterGlycidyl (S)-(+)-3-nitrobenzenesulfonate

데이터베이스 식별자

CAS: 115314-14-2
PubChem CID: 146490
DTXSID: DTXSID00151046
UNII: TH53HZU4D9
EC Number: 621-475-6
Nikkaji: J534.800E

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 110 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 383

물리화학적 성질

녹는점: 61 · 61-65 °C
끓는 점: 432.2 · 432.2±20.0 °C(Predicted)
밀도: 1.5881 · 1.5881 (rough estimate)
굴절률: 1.527 · 1.5270 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름, 염화메틸렌, 테트라히드로푸란에 용해됩니다. 헥산에 불용성.
물리적 상태: 바늘 모양의 결정이나 분말
색상: 황백색에서 황갈색까지
InChI: InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1
InChIKey: AIHIHVZYAAMDPM-QMMMGPOBSA-N
SMILES: C1(S(OC[C@@H]2CO2)(=O)=O)=CC=CC([N+]([O-])=O)=C1

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 44 reports by companies from 7 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.