Grundinformationen
- CAS
2107-76-8- Standard-SMILES
Cc1cc(=O)oc2cc(O)cc(O)c12- InChIKey
QNVWGEJMXOQQPM-UHFFFAOYSA-N- Summenformel
- C10H8O4
- Durchschnittliche Molmasse
- 192,17 g/mol
- Monoisotopische Masse
- 192,04225874
Überblick
5,7-dihydroxy-4-methyl coumarin is a yellow powder. Fluoresces blue. Absorbs ultraviolet light. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 5,7-Dihydroxy-4-methylcoumarin
- IUPAC
- 5,7-dihydroxy-4-methylchromen-2-one
- Lokaler Name
- 5,7-Dihydroxy-4-methyl-2-benzopyron
- Englischer Name
- 5,7-Dihydroxy-4-methylcoumarin
- Summenformel
- C10H8O4
- Molmasse
- 192.17
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
2107-76-8- PubChem CID
- 5354284
- DTXSID
DTXSID0025078- ChEMBL
CHEMBL12252- ChEBI
CHEBI:176669- UNII
- VP62D4346M
- EC Number
- 218-289-9
- Nikkaji
- J298.698A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 66,8 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 284
Experimentelle und physikochemische Eigenschaften
Color/Form
NEEDLES FROM ALCOHOL, LEAVES FROM ACETIC ACID
YELLOW TO WHITE SOLID
Solubility
Slightly soluble (NTP, 1992)
SLIGHTLY SOL IN WATER, ETHER, BENZENE, CHLOROFORM; VERY SOL IN HOT ALCOHOL, ALKALI
SOL IN SODIUM HYDROXIDE
Melting Point
518 to 545 °F (NTP, 1992)
282-284 °C
Physical Description
5,7-dihydroxy-4-methyl coumarin is a yellow powder. Fluoresces blue. Absorbs ultraviolet light. (NTP, 1992)
Yellow to white solid; Fluoresces blue; Absorbs UV light; [HSDB] White to cream solid; [MSDSonline]
Collision Cross Section
134.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
133.51 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- Schmelzpunkt
- 296 · 296-299 °C (lit.)
- Siedepunkt
- 472.1 · 472.1±14.0 °C(Predicted)
- Dichte
- 1.456 · 1.456±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 7.29 · 7.29±0.20(Predicted)
- Farbe
- Off-White to Pale Green
- BRN
- 179133 · 179133
- InChI
- 1S/C10H8O4/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8/h2-4,11-12H,1H3
- InChIKey
- QNVWGEJMXOQQPM-UHFFFAOYSA-N
- SMILES
- CC1=CC(=O)Oc2cc(O)cc(O)c12
- CAS Datenbank
- 2107 · 2107-76-8(CAS DataBase Reference)
- EPA chemische Informationen
- 5 · 5,7-Dihydroxy-4-methylcoumarin (2107-76-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Reactivity Profile
5,7-DIHYDROXY-4-METHYL COUMARIN is a phenol and lactone. Phenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid. Lactones react similarly to esters. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Sicherheit und Schutzausrüstung
First Aid
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
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)
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
- 3
- tsca
- TSCA listed
- hs_code
- 29321900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 2107-76-8(Hazardous Substances Data)
- Hazard Classifications
- Acute Tox. 4 Oral
Chemie und Industrie
Verwendung und Herstellung
Uses
Used in suntan oils as sun screen, in wall paints as whitening agent, a coupler in hair dyes, and an optical brightener (dyes, soaps, and plastics); [HSDB]
Painting (Pigments, Binders, and Biocides) [Category: Paint]
IN SUNTAN OILS AS SUN SCREEN; IN WALL PAINTS AS WHITENING AGENT
COUPLER IN HAIR DYE PREPARATIONS
OPTICAL BRIGHTENER IN DYES, SOAPS, PLASTICS
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Anwendungen
Verwenden5,7-Dihydroxy-4-methylcoumarin may be used in the synthesis of pyrano[2,3-h]coumarin derivatives and 5,7-dihydroxy-8-formyl-4-methylcoumarin.
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