1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 6-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl)-2-naphthalenyl ester

HCID 56640669

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1355646-97-7
표준 SMILES: COc1c(-c2ccc3cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIKey: IBGMDKHTDOHIKB-UHFFFAOYSA-N
분자식: C29H23F9N2O6S
평균 분자량: 698.6 g/mol
단동위원소 질량: 698.11331144

이름 및 식별자

우선 이름: 1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 6-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl)-2-naphthalenyl ester
IUPAC: [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
영어명: 6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]-2-naphthyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
분자식: C29H23F9N2O6S
분자량: 698.55

이름 및 동의어

1355646-97-71-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 6-[5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl]-2-naphthalenyl ester1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 6-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl)-2-naphthalenyl esterRefChem:2287786-(3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonateSCHEMBL350853DTXSID001099658NS000773316-(3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin -1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate6-[3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]-2-naphthyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

데이터베이스 식별자

CAS: 1355646-97-7
PubChem CID: 56640669
DTXSID: DTXSID001099658
EC Number: 695-991-5

물성

구조 계산 물성

XLogP: 8.1
극성 표면적: 110 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 15
회전 가능 결합 수: 9
무거운 원자 수: 47
형식 전하: 0
복잡도: 1,330

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.