기본 정보
- CAS
1171-47-7- 표준 SMILES
O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1- InChIKey
PHQYMDAUTAXXFZ-UHFFFAOYSA-N- 분자식
- C17H10F6O4
- 평균 분자량
- 392.25 g/mol
- 단동위원소 질량
- 392.04832777
이름 및 식별자
- 우선 이름
- 2,2-Bis(4-carboxyphenyl)hexafluoropropane
- IUPAC
- 4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
- 영어명
- 2,2-Bis(4-carboxyphenyl)hexafluoropropane
- 분자식
- C17H10F6O4
- 분자량
- 392.25
이름 및 동의어
2,2-Bis(4-carboxyphenyl)hexafluoropropaneBenzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-2,2-Bis[4-carboxyphenyl]hexafluoropropaneBenzoic acid, 4,4'-(2,2,2-trifluoro-1-(trifluoromethyl)ethylidene)bis-RefChem:440834628-620-21171-47-74,4'-(Perfluoropropane-2,2-diyl)dibenzoic acid4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid4,4'-(Hexafluoroisopropylidene)bis(benzoic acid)4-[1-(4-carboxyphenyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]benzoic acidMFCD00040931
이름 더 보기
BIS-B-AF4,4'-(Hexafluoroisopropylidene)dibenzoic acid2,2-Bis-(4-carboxyphenyl)hexafluoropropane98%2,2-Bis(4-carboxyphenyl)hexafluoropropane >2,2-Bis-(4-carboxyphenyl)hexafluoropropane 98%2,2-Bis(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropane4,4'-[1-(Trifluoromethyl)trifluoroethylidene]dibenzoic acid
4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acidC17H10F6O4SCHEMBL336470orb3217342DTXSID1061576AKOS005063971FB62709PS-10988
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 505
물리화학적 성질
- 녹는점
- 272 · 272-274 °C (lit.)
- 끓는 점
- 424.4 · 424.4±45.0 °C(Predicted)
- 밀도
- 1.505 · 1.505±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 3.45 · 3.45±0.10(Predicted)
- 색상
- 흰색에서 거의 흰색
- BRN
- 2022417 · 2022417
- InChI
- InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)
- InChIKey
- PHQYMDAUTAXXFZ-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(C=C1)C(O)=O)(C1=CC=C(C=C1)C(O)=O)(C(F)(F)F)C(F)(F)F
- EPA
- 4 · Benzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- (1171-47-7)
화학적 성질
White powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29173990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-: ACTIVE
응용 분야
용도4,4′-(Hexafluoroisopropylidene)bis(benzoic acid) is suitable for use as monomer in the synthesis of polyoxadiazole and polytriazole. It may be used:in the solvothermal synthesis of new coordination compounds with different transition metal ionsas bent ligand in the solvothermal synthesis of metal-organic coordination polymersin the synthesis of RPF-4, a family of polymeric frameworks
일반 설명4,4′-(Hexafluoroisopropylidene)bis(benzoic acid) is an aromatic dicarboxylic acid. It is a versatile ligand.
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