4,4,4-Trifluoro-1-phenyl-1,3-butanedione (HCID 67589)

개요

can trap reactive metabolites of carcinogens

이름 및 식별자

우선 이름: 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
IUPAC: 4,4,4-trifluoro-1-phenylbutane-1,3-dione
영어명: 4,4,4-Trifluoro-1-phenyl-1,3-butanedione
분자식: C10H7F3O2
분자량: 216.16

이름 및 동의어

326-06-74,4,4-Trifluoro-1-phenyl-1,3-butanedioneBenzoyl(trifluoroacetyl)methane1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-DTXSID2049268NSC-42628V9YSB8JR2PDTXCID1029124RefChem:5069304,4,4-TFBP206-307-84,4,4-Trifluoro-1-phenylbutane-1,3-dione

이름 더 보기

NSC 42628NSC 405720AKOS MSC-0330Celecoxib Impurity 35LABOTEST-BB LT000051894-Phenyl-1,1,1-trifluorobuta

Benzoyl-1,1,1-trifluoroacetoneBenzoyltrifluoroacetone3-Benzoyl-1,1,1-trifluoroacetoneMFCD000004254,4,4-Trifluoro-1-phenyl-butane-1,3-dione1-Benzoyl-3,3,3-trifluoroacetone1-Phenyl-4,4,4-trifluorobutane-1,3-dione1,1,1-Trifluoro-4-phenyl-2,4-butanedione

데이터베이스 식별자

CAS: 326-06-7
PubChem CID: 67589
DTXSID: DTXSID2049268
ChEMBL: CHEMBL421036
UNII: V9YSB8JR2P
EC Number: 206-307-8
Nikkaji: J105.357D

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 252

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated

SpringerMaterials PropertiesChemical shift

Physical DescriptionOff-white crystalline solid; mp = 38-40 deg C; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 38 · 38-40 °C(lit.)
끓는 점: 224 °C · 224 °C(lit.)
밀도: 1 · 1,113 g/cm3
인화점: 210 °F · 210 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 95 % · 95% 에탄올: 용해성25mg/mL, 투명, 무색~노란색
물리적 상태: 결정질 저융점 고체
산도 계수 (pKa): 1 · pK1: 6.35 (25°C)
색상: 흰색에서 노란색으로
수용성: 물에 거의 녹지 않습니다(0.24g/L)(25°C).
BRN: 1875083 · 1875083
InChI: InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: VVXLFFIFNVKFBD-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)CC(=O)C(F)(F)F
EPA: 1 · 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl- (326-06-7)

화학적 성질

WHITE TO YELLOW CRYSTALLINE LOW MELTING SOLID

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (40%): 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)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: 1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (40%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

UsesCan trap reactive metabolites of carcinogens. [ChemIDplus]

General Manufacturing Information1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-: ACTIVE

응용 분야 · 1건

용도4,4,4-Trifluoro-1-phenyl-1,3-butanedione was used in the synthesis of series of NNO ketoimines bearing trifluoromethyl substituents via Schiff base condensation reaction. It was also used in mixed-ligand chelate extraction of trivalent lanthanides and as a ligand in the preparation of ternary lanthanide (Ln) complexes.