기본 정보
- CAS
22767-90-4- 표준 SMILES
CC(C)(C)C(=O)CC(=O)C(F)(F)F- InChIKey
BVPKYBMUQDZTJH-UHFFFAOYSA-N- 분자식
- C8H11F3O2
- 평균 분자량
- 196.17 g/mol
- 단동위원소 질량
- 196.07111408
이름 및 식별자
- 우선 이름
- 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione
- IUPAC
- 1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
- 현지명
- 1,1,1-TRIFLUORO-5,5-DIMETHYL-2,4-헥산디온
- 영어명
- 1,1,1-TRIFLUORO-5,5-DIMETHYL-2,4-HEXANEDIONE
- 분자식
- C8H11F3O2
- 분자량
- 196.17
이름 및 동의어
22767-90-41,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedionePivaloyltrifluoroacetone2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl-DTXSID5066827RefChem:863682DTXCID7036749245-211-01,1,1-Trifluoro-5,5-dimethylhexane-2,4-dioneMFCD000408415,5-dimethyl-1,1,1-trifluorohexane-2,4-dioneEINECS 245-211-0
이름 더 보기
1,1,1-TRIFLUORO-5,5-DIMETHYL-2,4-헥산디온AKOS B016259AKOS MSC-0325TIMTEC-BB SBB003587ART-CHEM-BB B016259Pivaloyltrifluoroacetone, PTATrifluoroacetylpivaloylmethane(Trifluoroacetyl)pivaloylmethane1,1,1-trifluoro-5,5-dimethyl-4-hexanedione1,1,1-Trifluoro-5,5-dimethyl-2,4-hexadione
A816347SCHEMBL77034ALBB-006171SBB003587AKOS000210748SY078750NS00052055ST50307637
데이터베이스 식별자
- CAS
22767-90-4- PubChem CID
- 89830
- DTXSID
DTXSID5066827- EC Number
- 245-211-0
- Nikkaji
- J227.640B
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 223
물리화학적 성질
- 끓는 점
- 138 · 138-141 °C (lit.)
- 밀도
- 1.129 g/mL · 1.129 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.407(lit.)
- 인화점
- 105 °F · 105 °F
- 저장 조건
- Flammables area
- 산도 계수 (pKa)
- 6.78 · 6.78±0.10(Predicted)
- 물리적 상태
- 액체
- Specific Gravity
- 1.129 · 1.129
- 색상
- Clear, colourless
- BRN
- 1708830 · 1708830
- InChI
- 1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3
- InChIKey
- BVPKYBMUQDZTJH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)CC(=O)C(F)(F)F
- EPA
- 2 · 2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl- (22767-90-4)
화학적 성질
clear colorless to yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 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 CategoriesFlam. Liq. 3 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- HS 번호
- 29147000
- risk_code
- 10
- hazard_code
- C,F
- safety_code
- 16
- 포장분류
- III
- 위험 등급
- 3
- 위험 참고 사항
- Flammable
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
General Manufacturing Information2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl-: INACTIVE
응용 분야
용도1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione (TFDMHD) may be used in the synthesis of series of NNO ketoimines bearing trifluoromethyl substituents, via Schiff base condensation. It may be used in the synthesis of octahedral Werner-type cobalt(II) complexes. It was used in the preparation of D2-TFDMHD, by mixing with D2O.
일반 설명1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione (TFDMHD) is a 1,3-diketone. It forms Er(3+) complexes. These complexes shows thermally activated slow relaxation of magnetization under a zero direct-current (DC) field.
상·하류 제품 정보
상류 원료
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