7-Methylcumarin

7-Methylcoumarin

HCID 17131

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 2445-83-2
Standard-SMILES: Cc1ccc2ccc(=O)oc2c1
InChIKey: DLHXRDUXNVEIEY-UHFFFAOYSA-N
Summenformel: C10H8O2
Durchschnittliche Molmasse: 160,17 g/mol
Monoisotopische Masse: 160,0524295

Überblick

7-Methylcoumarin is a member of coumarins.

Namen und Bezeichner

Bevorzugter Name: 7-Methylcoumarin
IUPAC: 7-methylchromen-2-one
Lokaler Name: 7-Methylcumarin
Englischer Name: 7-METHYLCOUMARIN
Summenformel: C10H8O2
Molmasse: 160.17

Namen und Synonyme

7-Methylcoumarin2445-83-27-methylchromen-2-one2H-1-Benzopyran-2-one, 7-methyl-COUMARIN, 7-METHYL-7-Methyl-2H-1-benzopyran-2-oneYCN83T03QUNSC-19511DTXSID0062424RefChem:106374DTXCID4037083219-499-3

Weitere Namen anzeigen

7-methyl-coumariMETHYLCOUMARIN,7-7-Methylcoumarin>7-METHYLCOUMARIN, 98+%METHYLCOUMARIN, 7-(RG)

7-Methyl-2H-chromen-2-one7-Methylcumarin7-Methyl coumarinMFCD000068807-Methyl-chromen-2-oneNSC195117-Methyl-CoumarinEINECS 219-499-3

Datenbank-Bezeichner

CAS: 2445-83-2
PubChem CID: 17131
DTXSID: DTXSID0062424
ChEMBL: CHEMBL346541
ChEBI: CHEBI:166605
UNII: YCN83T03QU
EC Number: 219-499-3
Nikkaji: J118.426A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 220

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

FragrancesFragrance substance (7-Methylcoumarin) -> IFRA amendment 40

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-130 °C (lit.)
Siedepunkt: 171 · 171-172 °C/11 mmHg (lit.)
Dichte: 1.0924 · 1.0924 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: -20 °C · Store at -20°C
Aggregatzustand: Solid
Farbe: White to off-white
Geruch (Odor): 100 % · at 100.00 %. sweet coumarin tonka coconut powdery
Geruchsart: tonka
InChI: 1S/C10H8O2/c1-7-2-3-8-4-5-10(11)12-9(8)6-7/h2-6H,1H3
InChIKey: DLHXRDUXNVEIEY-UHFFFAOYSA-N
SMILES: Cc1ccc2C=CC(=O)Oc2c1
LogP: 2.274 · 2.274 (est)
CAS Datenbank: 2445 · 2445-83-2(CAS DataBase Reference)
EPA chemische Informationen: 2 H-1-Benzopyran-2-one, · 2H-1-Benzopyran-2-one, 7-methyl- (2445-83-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 2H-1-Benzopyran-2-one, 7-methyl-

2H-1-Benzopyran-2-one, 7-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

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 2932209088
RTECS-Nr.: GN7792100
risk_code: 23/24/25
Toxizität: mouse,LD50,subcutaneous,258mg/kg (258mg/kg),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Yakugaku Zasshi. Journal of Pharmacy. Vol. 76, Pg. 186, 1956.
safety_code: 1-13-45
Speicherklasse: 11 - Combustible Solids