1,1,1-Trifluoro-2-methylpropan-2-ol

SKL067 · NSC 3633 · 2,2,2-Trifluoro-tert-Butanol · 2-Trifluoromethylisopropanol · Trifluoro-tert-butyl alcohol · 2-Trifluoromethyl-2-propanol · 2-(TRIFLUOROMETHYL)-PROPANOL-2 · 2-(TRIFLUOROMETHYL)PROPAN-2-OL

https://huagongshe.com/ko/chemical/68182

1,1,1-Trifluoro-2-methylpropan-2-ol 분자 구조식

식별자 및 물리적 특성

CAS No.	507-52-8
분자식	C4H7F3O
평균 분자량	128.09 g/mol
단동위원소 질량	128.04489933 g/mol
SMILES	CC(C)(O)C(F)(F)F
InChIKey	OCGWWLDZAFOHGD-UHFFFAOYSA-N
PubChem CID	68182
EC No.	208-075-3
DTXSID	DTXSID80198752

화학 및 물리적 성질

XLogP	1
극성 표면적	20.2
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	0
무거운 원자 수	8
형식 전하	0
복잡도	83
녹는점	53℃
끓는 점	83 °C (lit.)
밀도	1.17 g/mL at 25 °C (lit.)
굴절률	n20/D 1.3335(lit.)
인화점	59 °F
pKa(산도 계수)	12.60±0.29(Predicted)
물리적 상태	투명한 액체
색상	무색 내지 거의 무색
BRN	1736196
InChI	1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKey	OCGWWLDZAFOHGD-UHFFFAOYSA-N
SMILES	CC(C)(O)C(F)(F)F

안전 및 규제

GHS 분류	DangerH225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (14.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (14.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 4 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.
Hazard Classes and Categories	Flam. Liq. 2 (97.9%)Skin Irrit. 2 (14.9%)Eye Irrit. 2A (14.9%)STOT SE 3 (14.9%)
수질 위해 등급(WGK)	3
운송 번호(UN)	1987
관세 코드	2905599890
위험 문구(R)	11
위험 표시	F
안전 문구(S)	16-23-36
포장분류	II
위험 등급	3Flam. Liq. 2
위험 참고 사항	Flammable
저장 분류	3 - Flammable liquids

용도

2-Trifluoromethyl-2-propanol may be employed as a solvent for the preparation of [18F]fluorothymidine. It may also be used in the synthesis of [2-(trifluoromethyl)-2-propyl nitrate] through nitration in nitric acid/trifluoroacetic anhydride.

일반 설명

2-Trifluoromethyl-2-propanol is a fluorinated aliphatic alcohol. It can be prepared by reacting methyllithium, trifluoroacetone and trifluorovinyl bromide in ether. This can also be synthesized from the reaction between methylmagnesium bromide and 1,1,1-trifluoroacetone in ether.