3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6,7,8-trifluoro-, ethyl ester

HCID 2733972

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 79660-46-1
표준 SMILES: CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChIKey: ONQDAESGZUODFI-UHFFFAOYSA-N
분자식: C12H8F3NO3
평균 분자량: 271.194 g/mol
단동위원소 질량: 271.04562778

이름 및 식별자

우선 이름: 3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-6,7,8-trifluoro-, ethyl ester
IUPAC: Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
영어명: Ethyl 6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
분자식: C12H8F3NO3
분자량: 271.19

이름 및 동의어

dm-7SBB012483BRN 48146606,7,8-trifLinecarboxyLZINC00403393521647_ALDRICHCycliccompoundofLomefloxacinuoro-1,4-dihydro-4-oxo-3-quinoL3-ethoxycarbonyl-6,7,8-trifluoro-4-quinolinolate

데이터베이스 식별자

CAS: 79660-46-1
PubChem CID: 2733972
DTXSID: DTXSID90229824
EC Number: 621-582-8
Nikkaji: J135.073K、J2.421.718C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 3
무거운 원자 수: 19
형식 전하: 0
복잡도: 426

물리화학적 성질

녹는점: 275 °C · 275 °C (dec.) (lit.)
끓는 점: 344.3 · 344.3±42.0 °C(Predicted)
밀도: 1.451 · 1.451
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): -0.92 · -0.92±0.70(Predicted)
InChI: 1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
InChIKey: ONQDAESGZUODFI-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=CNc2c(F)c(F)c(F)cc2C1=O

화학적 성질

beige to beige-brown powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2 (100%)

안전 데이터

wgk: 2
rtecs: VB2009830
HS 번호: 29334910
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate is also referred to as 3-ethoxycarbonyl-6,7,8-trifluoro-1,4-hydro-4-oxoquinoline.