7-(Diethylamino)-4-methyl-2-benzopyron

4-Methyl-7-diethylaminocoumarin

HCID 7050CAS 61968-71-6

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Grundinformationen

Standard-SMILES: CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Summenformel: C14H17NO2
Durchschnittliche Molmasse: 231,29 g/mol
Monoisotopische Masse: 231,12592878

Überblick

7-diethylamino-4-methylcoumarin is a light tan grains. Gives bright blue-white fluorescence in very dilute solutions. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name: 4-Methyl-7-diethylaminocoumarin
IUPAC: 7-(diethylamino)-4-methylchromen-2-one
Lokaler Name: 7-(Diethylamino)-4-methyl-2-benzopyron
Englischer Name: 7-Diethylamino-4-methylcoumarin
Summenformel: C14H17NO2
Molmasse: 231.29

Namen und Synonyme

4-Methyl-7-diethylaminocoumarinRefChem:5463187-DIETHYLAMINO-4-METHYLCOUMARIN91-44-1Coumarin 17-(Diethylamino)-4-methyl-2H-chromen-2-oneCoumarin 47Coumarin 4607-(Diethylamino)-4-methylcoumarin4-Methyl-7-(diethylamino)coumarin2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-Calcofluor White SD

Weitere Namen anzeigen

Fluorescent Brightener 140blancophorffgFluorescent Brightener 52hakkolpcoumarin460

Blancophor AWBlancophor FFGHakkol PUvitex WGSMDAC)DiethylaminomethylcoumarinCalcofluor White RWCoumarin, 7-(diethylamino)-4-methyl-

Datenbank-Bezeichner

CAS: 61968-71-6、91-44-1
PubChem CID: 7050
DTXSID: DTXSID9025035
ChEMBL: CHEMBL315348
ChEBI: CHEBI:51938
UNII: 1SFJ7F6R2C
EC Number: 202-068-9、612-902-7
Nikkaji: J48.490C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 320

Experimentelle und physikochemische Eigenschaften

Chemical ClassesDyes -> Coumarin Dyes

CosmeticsStabilizing

SpringerMaterials PropertiesAngular frequency

Color/Form · 2 Einträge

CRYSTALS FROM ALCOHOL & BENZENE-PETROLEUM ETHER

GRANULAR; LIGHT-TAN COLOR

Solubility · 3 Einträge

Slightly soluble in hot solvent (NTP, 1992)

SLIGHTLY SOL IN HOT WATER; SOL IN ALC, ETHER, ACETONE, ORDINARY ORGANIC SOLVENTS

SOL IN AQ ACID SOLN, RESINS, VARNISHES, VINYLS; SLIGHTLY SOL IN ALIPHATIC HYDROCARBONS

Melting Point · 2 Einträge

154 to 162 °F (NTP, 1992)

89 °C

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72-75 °C (lit.)
Siedepunkt: 240 °C · 240 °C / 6.5mmHg
Dichte: 1.122 · 1.122
Dampfdruck: 0 · 0-0.003Pa at 20-25℃
Brechungsindex: 1.53 · 1.5300 (estimate)
Flammpunkt: 152 °C · 152°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 3.51 · 3.51±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Light beige to light purple
Wasserlöslichkeit: slightly soluble
BRN: 193303 · 193303
Stabilität: Stable. Incompatible with strong oxidizing agents.
Kosmetik-Inhaltsstoffe Funktionen: LIGHT STABILIZER
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: 2.523 · 2.523-2.8 at 23-25℃
CAS Datenbank: 91 · 91-44-1(CAS DataBase Reference)
NIST chemische Informationen: 7 · Coumarin, 7-(diethylamino)-4-methyl-(91-44-1)
EPA chemische Informationen: 7 · 7-Diethylamino-4-methylcoumarin (91-44-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 28.7% (222 of 773) of reports.

Warning

H312 (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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-

Status: Active Update: 28-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/18846

2H-1-Benzopyran-2-one, 7-(diethylamino)-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Coumarins: Human health tier II assessment

Hazards SummaryEmergency 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.

Reactive GroupAmines, Phosphines, and Pyridines

Special Reports · 1 Eintrag

TOXICOLOGICAL REVIEW OF PHOTOTOXICITY, DERMAL & MEMBRANE IRRITATION CAUSED BY COUMARIN.[GLOXHUBER C, BLOCHING H; TOXICOLOGIC PROPERTIES OF FLUORESCENT WHITENING AGENTS; WINEK CL & SHANOR SP (ED), TOXICOLOGY ANNUAL, VOL 3. NY: MARCEL DEKKER, INC, 1979, PP 171-203]

Reactivity Profile · 1 Eintrag

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.

Sicherheit und Schutzausrüstung

First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29322090
RTECS-Nr.: GN6370000
risk_code: 36/37/38-20/21
Toxizität: LD50 oral in rat: 5gm/kg
hazard_code: Xn
safety_code: 37/39-26
Speicherklasse: 11 - Combustible Solids
Giftige Stoffe Daten: 91-44-1(Hazardous Substances Data)

Chemie und Industrie

Verwendung und Herstellung

Uses · 4 Einträge

Used as an optical brightener (textile, detergent, plastics, and varnish/lacquer industries) and as an invisible marking agent; Also used in coatings (paper, labels, and book covers) and as a laser dye; [HSDB] Coumarins are used as fluorescent dyes and also as laser dyes. Fluorescent dyes not only absorb light; they also emit light to produce very bright colors. They are used to dye textile fibers, plastics, inks, and to make pigments for paints and lacquers. [Ullmann: Laser Dyes; Fluorescent Dyes; Disperse Dyes]

Pulp and Paper Processing [Category: Industry]

OPTICAL BLEACH IN TEXTILE INDUSTRY; IN COATINGS FOR PAPER, LABELS, BOOK COVERS, ETC; INVISIBLE MARKING AGENT; TO LIGHTEN PLASTICS, RESINS, VARNISHES & LACQUERS

OPTICAL BRIGHTENER IN TEXTILE AND DETERGENT INDUSTRIES; LASER DYE

U.S. Exports · 2 Einträge

(1977) No Data

(1979) No Data

U.S. Imports · 2 Einträge

(1977) 4.99X10+4 GRAMS (PRINCPL CUSTMS DISTS)

(1979) No Data

U.S. Production · 2 Einträge

(1977) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS

Methods of ManufacturingREACTION OF M-DIETHYLAMINOPHENOL WITH ETHYL ACETOACETATE

Household ProductsInformation on 3 consumer products that contain Diethylaminomethylcoumarin in the following categories is provided:

Anwendungen

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