1-(4-클로로페닐)-4,4,4-트리플루오로-1,3-부탄디온

1-(4-Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione

HCID 2773832

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 18931-60-7
표준 SMILES: O=C(CC(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: LJHFYVKVIIMXQM-UHFFFAOYSA-N
분자식: C10H6ClF3O2
평균 분자량: 250.6 g/mol
단동위원소 질량: 250.00084177

이름 및 식별자

우선 이름: 1-(4-Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione
IUPAC: 1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione
현지명: 1-(4-클로로페닐)-4,4,4-트리플루오로-1,3-부탄디온
영어명: 1-(4-CHLOROPHENYL)-4,4,4-TRIFLUORO-1,3-BUTANEDIONE
분자식: C10H6ClF3O2
분자량: 250.6

이름 및 동의어

18931-60-71-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dioneDTXSID80378734RefChem:225052DTXCID803297611-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedioneMFCD005112761,3-Butanedione, 1-(4-chlorophenyl)-4,4,4-trifluoro-1-(4-chlorophenyl)-4,4,4-trifluoro-butane-1,3-dione1-(4-chloro-phenyl)-4,4,4-trifluoro-butane-1,3-dione4.4.4-trifluoro-1-[4-(chloro)phenyl]-butane-1,3-dioneCF3COCH2COC6H4Cl

이름 더 보기

1-(4-클로로페닐)-4,4,4-트리플루오로-1,3-부탄디온AKOS B006855AKOS MSC-0334ART-CHEM-BB B0068554,4,4-TRIFLUORO-1-(4-CHLOROPHENYL)-1,3-&4'-Chloro-2-(trifluoroacetyl)acetophenone4-(4-CHLOROPHENYL)-1,1,1-TRIFLUORO-2,4-BUTANEDIONE1-(p-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione

FT-06792143-(4-chlorobenzoyl)-1,1,1-trifluoroacetoneSCHEMBL5840654-Chlorobenzoyltrifluoroacetone1-(4-Chlorophenyl)-4,4,4-trifluorobutan-1,3-dioneALBB-006415SBB029908STK301807

데이터베이스 식별자

CAS: 18931-60-7
PubChem CID: 2773832
DTXSID: DTXSID80378734
EC Number: 671-545-5
Nikkaji: J1.675.607E

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 280

물리화학적 성질

녹는점: 60 · 60-64 °C (lit.)
끓는 점: 292.4 · 292.4±35.0 °C(Predicted)
밀도: 1.396 · 1.396±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 5.35 · 5.35±0.25(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey: LJHFYVKVIIMXQM-UHFFFAOYSA-N
SMILES: FC(F)(F)C(=O)CC(=O)c1ccc(Cl)cc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

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

화학 및 산업

응용 분야

용도1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione is used in the synthesis of anti-inflammatory agents and cyclooxygenase inhibitors as apoptosis-inducing agents.