기본 정보
- CAS
349-58-6- 표준 SMILES
Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
ODSXJQYJADZFJX-UHFFFAOYSA-N- 분자식
- C8H4F6O
- 평균 분자량
- 230.11 g/mol
- 단동위원소 질량
- 230.01663372
이름 및 식별자
- 우선 이름
- 3,5-Bis(trifluoromethyl)phenol
- IUPAC
- 3,5-bis(trifluoromethyl)phenol
- 영어명
- 3,5-Bis(trifluoromethyl)phenol
- 분자식
- C8H4F6O
- 분자량
- 230.11
이름 및 동의어
3,5-Bis(trifluoromethyl)phenol349-58-63,5-di(Trifluoromethyl)phenolUF8V4P6RSUalpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylenolODSXJQYJADZFJX-UHFFFAOYSA-NSC-88299DTXSID60188454NSC 882993,5-Xylenol, aplha,aplha,aplha,aplha',aplha',aplha'-hexafluoro-RefChem:91389DTXCID90110945
이름 더 보기
MBT-OHTIMTEC-BB SBB0065993,5-Bis(trifluoromethy3,5-Bis(trifluoromethyl)phenol98%3,5-Bis(trifluoromethyl)phenol >3,5-Bis(trifluoromethyl)phenol,97%
InChI=1/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15HODSXJQYJADZFJX-UHFFFAOYSA-NPhenol, 3,5-bis(trifluoromethyl)-3,5-ditrifluoromethylphenolMFCD00000386EINECS 206-488-3KG-6553,5-bis(trifluoromethyl)-phenol
데이터베이스 식별자
- CAS
349-58-6- PubChem CID
- 67680
- DTXSID
DTXSID60188454- ChEMBL
CHEMBL1797960- UNII
- UF8V4P6RSU
- EC Number
- 206-488-3
- Nikkaji
- J193.810J
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 198
물리화학적 성질
- 녹는점
- 20 · 20-21 °C(lit.)
- 끓는 점
- 97 °C50 · 97 °C50 mm Hg(lit.)
- 밀도
- 1.511 g/mL · 1.511 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.415(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 7.96 · 7.96±0.10(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- Colorless to Light yellow to Light orange
- Specific Gravity
- 1.511 · 1.511
- BRN
- 2123670 · 2123670
- InChI
- 1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
- InChIKey
- ODSXJQYJADZFJX-UHFFFAOYSA-N
- SMILES
- Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
- NIST
- 3 · 3,5-Xylenol, aplha,aplha,aplha,aplha',aplha',aplha'-hexafluoro-(349-58-6)
화학적 성질
CLEAR SLIGHTLY BROWN LIQUID
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
안전 데이터
- wgk
- 3
- HS 번호
- 29081990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도3,5-Bis(trifluoromethyl)phenol (BTMP) has been used as hydrogen donor in synergistic extraction of aluminium (III) and gallium (III) with 2,4-pentanedione in heptane.
상·하류 제품 정보
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