4-Nitro-3-trifluoromethylphenol

TMF · TFM · dowlapf · Dowlap F · usafma-6 · NSC 59758 · Lamprecid · USAF ma-6

식별자 및 물리적 특성

CAS No.	88-30-2
분자식	C7H4F3NO3
평균 분자량	207.11 g/mol
단동위원소 질량	207.01432748 g/mol
SMILES	O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
InChIKey	ZEFMBAFMCSYJOO-UHFFFAOYSA-N
PubChem CID	6931
ChEMBL	CHEMBL1878174
EC No.	201-818-2
DTXSID	DTXSID7021788

화학 및 물리적 성질

XLogP	2.8
극성 표면적	66.1
수소 결합 공여자 수	1
수소 결합 수용자 수	6
회전 가능 결합 수	0
무거운 원자 수	14
형식 전하	0
복잡도	225
Color/Form	Yellow to orange crystalline solid
용해도	In water, 5000 mg/L at 25 °C메탄올에 용해됨
Decomposition	When heated to decomposition it emits toxic vapors of /nitrogen oxides and hydrogen fluoride/.
녹는점	76 °C76-79 °C(lit.)
증기압	0.00133 [mmHg]0Pa at 20℃
Physical Description	LiquidYellow to orange solid[HSDB] Yellow to pale brown solid[MSDSonline]
Dissociation Constants	pKa = 6.07
Collision Cross Section	128.7 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7021788]
끓는 점	135-138 °C0.01 mm Hg(lit.)
밀도	1.554
인화점	135-138°C/0.01mm
저장 조건	-20°C
물리적 상태	결정성 분말
pKa(산도 계수)	6.07(at 25℃)
색상	노란색
용해도	15.05g/L at 20℃
Merck	14,9253
BRN	2053698
헨리 상수	5.2×102 mol/(m3Pa) at 25℃, HSDB (2015)
InChI	1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H
InChIKey	ZEFMBAFMCSYJOO-UHFFFAOYSA-N
SMILES	Oc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
LogP(분배 계수)	2.68 at 23℃
EPA	3-Trifluoromethyl-4-nitrophenol (88-30-2)

화학적 성질

yellow crystalline powder

안전 및 규제

GHS 분류	DangerH301 (19.2%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (80.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (80.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (80.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (96.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 52 reports by companies from 10 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.
규제 정보	Phenol, 4-nitro-3-(trifluoromethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 4-nitro-3-(trifluoromethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Cease Manufacture Update: 04-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24931Status: Active Update: 13-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24994
유해성 요약	Sea Lamprey Larvicide is a corrosive substance that can cause injury to the skin and eyes[HSDB] May cause skin irritation[MSDSonline]
Special Reports	USEPA/Office of Pesticide ProgramsReregistration Eligibility Decision Document - 3-Trifluoro-Methyl-4-Nitro-Phenol and Niclosamide p.184 EPA 738-R-99-007 (November 1999) This document contains the reregistration eligibility decisions for two compounds which are used alone or in combination against the same pest. TFM is the main chemical used to kill sea lamprey larvae in tributaries to the Great Lakes, the Finger Lakes, and Lake Champlain. Niclosamide is used to kill sea lamprey larvae in combination with TFM.[Available from, as of March 1, 2007: http://www.epa.gov/pesticides/reregistration/status.htm]

용도

4-Nitro-3-(trifluoromethyl)phenol is used in preparation of Bicyclic Heteroaryl substituted compounds as PAR4 inhibitors.