4,4,4-트리플루오로-1-(4-플루오로페닐)부탄-1,3-디온

4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dione

HCID 2771476

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 582-65-0
표준 SMILES: O=C(CC(=O)C(F)(F)F)c1ccc(F)cc1
InChIKey: KEZLARPKXOHKJS-UHFFFAOYSA-N
분자식: C10H6F4O2
평균 분자량: 234.15 g/mol
단동위원소 질량: 234.03039231

이름 및 식별자

우선 이름: 4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dione
IUPAC: 4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dione
현지명: 4,4,4-트리플루오로-1-(4-플루오로페닐)부탄-1,3-디온
영어명: 4,4,4-TRIFLUORO-1-(4-FLUOROPHENYL)BUTANE-1,3-DIONE
분자식: C10H6F4O2
분자량: 234.15

이름 및 동의어

582-65-04,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dioneDTXSID60377947RefChem:284695DTXCID20328975688-034-83-(4-fluorobenzoyl)-1,1,1-trifluoroacetone4,4,4-trifluoro-1-(4-fluorophenyl)-1,3-butanedioneMFCD034197664,4,4-Trifluoro-1-(4-fluoro-phenyl)-butane-1,3-dioneCHEMBL54211711,3-Butanedione, 4,4,4-trifluoro-1-(p-fluorophenyl)- (6CI, 8CI); 4,4,4-Trifluoro-1-(4-fluorophenyl)-1,3-butanedione (ACI); 1,1,1-Trifluoro-4-(4-fluorophenyl)-2,4-butanedione; 1-(4-Fluorophenyl)-4,4,4-trifluoro-1,3-butanedione; 1-(4'-Fluorophenyl)-4,4,4-trifluoro-1,3-butanedione; 4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dione

이름 더 보기

4,4,4-트리플루오로-1-(4-플루오로페닐)부탄-1,3-디온AKOS B007342AKOS MSC-0333butane-1,3-dioneART-CHEM-BB B007342Mavacoxib Intermediate 14,4,4-Trifluoro-1-(4-fluorophenyl)3-(4-Fluorobenzoyl)-1,1,1-trifluoroacetone,97%4,4,4-Trifluoro-1-(4-fluoro-phenyl)-butane-1,3-

1,3-Butanedione, 4,4,4-trifluoro-1-(4-fluorophenyl)-SCHEMBL711849ALBB-006419BBL010145BDBM50629442SBB020538STK298731AKOS000210695

데이터베이스 식별자

CAS: 582-65-0
PubChem CID: 2771476
DTXSID: DTXSID60377947
ChEMBL: CHEMBL5421171
EC Number: 688-034-8
Nikkaji: J907.878I

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 277

물리화학적 성질

녹는점: 40 · 40-42°C
끓는 점: 257 · 257.0±35.0 °C(Predicted)
밀도: 1.363 · 1.363±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 5.61 · 5.61±0.25(Predicted)
색상: 하얀색
InChI: 1S/C10H6F4O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey: KEZLARPKXOHKJS-UHFFFAOYSA-N
SMILES: O=C(CC(C(C=C1)=CC=C1F)=O)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2914790090
risk_code: 36/37/38
safety_code: 26-36/37/39
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4,4,4-Trifluoro-1-(4-fluorophenyl)butane-1,3-dioneis an intermediate in the synthesis of Mavacoxib (M197900) which is a long-acting COX-2 Inhibitor and is developed as a veterinary drug used to treat pain and inflammation with degenerative joint disease for dogs.