7-히드록시-4-(트리플루오로메틸)쿠마린

7-Hydroxy-4-trifluoromethylcoumarin

HCID 5375667CAS 575-03-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1cc(C(F)(F)F)c2ccc(O)cc2o1
InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
분자식: C10H5F3O3
평균 분자량: 230.14 g/mol
단동위원소 질량: 230.01907868

개요

structure given in first source

이름 및 식별자

우선 이름: 7-Hydroxy-4-trifluoromethylcoumarin
IUPAC: 7-hydroxy-4-(trifluoromethyl)chromen-2-one
현지명: 7-히드록시-4-(트리플루오로메틸)쿠마린
영어명: 7-HYDROXY-4-(TRIFLUOROMETHYL)COUMARIN
분자식: C10H5F3O3
분자량: 230.14

이름 및 동의어

575-03-17-Hydroxy-4-trifluoromethylcoumarin7-hydroxy-4-(trifluoromethyl)chromen-2-one7,4-HfcDTXSID80206109RefChem:546573DTXCID301286007-Hydroxy-4-(trifluoromethyl)coumarin7-Hydroxy-4-(trifluoromethyl)-2H-chromen-2-oneMFCD000375784-(Trifluoromethyl)umbelliferoneC10H5F3O3

이름 더 보기

7-히드록시-4-(트리플루오로메틸)쿠마린7-하이드록시-4-(트라이플루오로메틸)쿠마린TFMUBUTTPARK 20\02-70TFMU, Coumarin 174TIMTEC-BB SBB006559Acenocoumarol Impurity 51TRIFLUOROMETHYLUMBELLIFERONE4-(TRIFLUOROMETHYL)UMBELLIFERONBETA-TRIFLUOROMETHYLUMBELLIFERONE

7-Hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-oneSCHEMBL3075082H-1-Benzopyran-2-one, 7-hydroxy-4-(trifluoromethyl)-CHEMBL1046794-trifluoromethyl-7-hydroxycoumarinBBL010638AKOS001044552NSC-138174

데이터베이스 식별자

CAS: 575-03-1
PubChem CID: 5375667
DTXSID: DTXSID80206109
ChEMBL: CHEMBL104679
EC Number: 624-706-9
Nikkaji: J655.930A

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 0
무거운 원자 수: 16
형식 전하: 0
복잡도: 335

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 178 · 178-180 °C (lit.)
끓는 점: 311.4 · 311.4±42.0 °C(Predicted)
밀도: 1.4435 · 1.4435 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 에 용해됨DMF
물리적 상태: powder to crystal
산도 계수 (pKa): 7.23 · 7.23±0.20(Predicted)
색상: White to Light yellow to Light orange
BRN: 210932 · 210932
InChI: InChI=1S/C10H5F3O3/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4,14H
InChIKey: CCKWMCUOHJAVOL-UHFFFAOYSA-N
SMILES: C1(=O)OC2=CC(O)=CC=C2C(C(F)(F)F)=C1

화학적 성질

Off-white to light yellow or pink powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (91.9%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 74 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 2 (91.9%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29322090
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 26-36-45
위험 등급: IRRITANT
F 고인화성물질: 8-10
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

7-Hydroxy-4-trifluoromethylcourmarin is a known human metabolite of 7-Ethoxy-4-trifluoromethylcoumarin, 7-methoxy-4-trifluoromethylcoumarin, 7-benzyloxy-4-trifluoromethylcoumarin, zinc02949712, and 4-(trifluoromethyl)-7-[2,5-bis(trifluoromethyl)benzyloxy]coumarin.

응용 분야 · 2건

용도7-Hydroxy-4-(trifluoromethyl)coumarin is an halogenated metabolite of Coumarin (C755380), an naturally occurring organic compound that exists in many plants. Coumarin is the precursor molecule in the synthesis of various synthetic anti-coagulant such as warfarin (W498500)/.

일반 설명7-Hydroxy-4-(trifluoromethyl)coumarin is a class of 7-hydroxycoumarin that is majorly used as laser dyes. It has a characterized emission spectra and may be used in excited state proton transfer (ESPT).