쿠마린 1

쿠마린1 · 다이에틸아미노메틸쿠마린 · 7-디에틸아미노-4-메틸쿠마린 · COUMARIN 1 · Fluorescent Brightener 140 · 7-(Diethylamino)-4-methyl-2H-chromen-2-one · COUMARIN 47 · blancophorffg

https://huagongshe.com/ko/chemical/7050

식별자 및 물리적 특성

CAS No.	61968-71-6
분자식	C14H17NO2
평균 분자량	231.29 g/mol
단동위원소 질량	231.12592878 g/mol
SMILES	CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey	AFYCEAFSNDLKSX-UHFFFAOYSA-N
PubChem CID	7050
ChEMBL	CHEMBL315348
ChEBI	CHEBI:51938
EC No.	202-068-9
DTXSID	DTXSID9025035
현지명	쿠마린 1

화학 및 물리적 성질

XLogP	3.1
극성 표면적	29.5
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	3
무거운 원자 수	17
형식 전하	0
복잡도	320
물질 분류	Dyes -> Coumarin Dyes
화장품	Stabilizing
SpringerMaterials Properties	Angular frequency
Color/Form	CRYSTALS FROM ALCOHOL & BENZENE-PETROLEUM ETHERGRANULARLIGHT-TAN COLOR
용해도	Slightly soluble in hot solvent (NTP, 1992)SLIGHTLY SOL IN HOT WATERSOL IN ALC, ETHER, ACETONE, ORDINARY ORGANIC SOLVENTSSOL IN AQ ACID SOLN, RESINS, VARNISHES, VINYLSSLIGHTLY SOL IN ALIPHATIC HYDROCARBONS클로로포름(약간 용해됨), 메탄올(약간 용해됨)
녹는점	154 to 162 °F (NTP, 1992)89 °C72-75 °C (lit.)
Physical Description	7-diethylamino-4-methylcoumarin is a light tan grains. Gives bright blue-white fluorescence in very dilute solutions. (NTP, 1992)Light-tan solid[HSDB] Solution has bright blue-white fluorescence if very dilute[CAMEO] Pale yellow crystalline powder[Alfa Aesar MSDS]
Collision Cross Section	176.4 Å² [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9025035]
끓는 점	240 °C / 6.5mmHg
밀도	1.122
증기압	0-0.003Pa at 20-25℃
굴절률	1.5300 (estimate)
인화점	152°C
저장 조건	Sealed in dry,Room Temperature
pKa(산도 계수)	3.51±0.20(Predicted)
물리적 상태	결정성 분말
색상	연한 베이지부터 연한 보라색까지
용해도	약간 용해됨
BRN	193303
안정성	안정적인. 강한 산화제와 호환되지 않습니다.
화장품 원료 기능	광안정기
InChI	1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
InChIKey	AFYCEAFSNDLKSX-UHFFFAOYSA-N
SMILES	CCN(CC)c1ccc2C(C)=CC(=O)Oc2c1
LogP(분배 계수)	2.523-2.8 at 23-25℃
NIST	Coumarin, 7-(diethylamino)-4-methyl-(91-44-1)
EPA	7-Diethylamino-4-methylcoumarin (91-44-1)

화학적 성질

light tan powder

안전 및 규제

Air and Water Reactions
GHS 분류	This chemical does not meet GHS hazard criteria for 28.7% (222 of 773) of reports.WarningH312 (60.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 773 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Chemical: 2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-Status: Active Update: 28-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/188462H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	IMAP assessments - Coumarins: Human health tier II assessment
유해성 요약	Emergency treatment: Irritants[HSDB] Causes somnolence and ataxia in oral lethal-dose studies of mice[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See Coumarin.
반응성 그룹	Amines, Phosphines, and Pyridines
Special Reports	TOXICOLOGICAL REVIEW OF PHOTOTOXICITY, DERMAL & MEMBRANE IRRITATION CAUSED BY COUMARIN.[GLOXHUBER C, BLOCHING HTOXICOLOGIC PROPERTIES OF FLUORESCENT WHITENING AGENTSWINEK CL & SHANOR SP (ED), TOXICOLOGY ANNUAL, VOL 3. NY: MARCEL DEKKER, INC, 1979, PP 171-203]
Reactivity Profile	7-DIETHYLAMINO-4-METHYLCOUMARIN is a lactone (behaves as an ester) and an amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

용도

Optical bleach in textile industry, in coatings for paper, labels, book covers, etc.; to lighten plastics, resins, varnishes, and lacquers; invisible marking agent.

일반 설명

Light tan grains. Gives bright blue-white fluorescence in very dilute solutions.