6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

HCID 14755364CAS 99853-21-1

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Grundinformationen

Standard-SMILES: CC1(C)CC(=O)c2cc(Br)ccc2O1
InChIKey: KMLKUNVLSWKFLA-UHFFFAOYSA-N
Summenformel: C11H11BrO2
Durchschnittliche Molmasse: 255,11 g/mol
Monoisotopische Masse: 253,99424169

Namen und Bezeichner

Bevorzugter Name: 6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC: 6-bromo-2,2-dimethyl-3H-chromen-4-one
Englischer Name: 6-broMo-2,2-diMethylchroMan-4-one
Summenformel: C11H11BrO2
Molmasse: 255.11

Namen und Synonyme

6-bromo-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:540627995-625-76-Bromo-2,2-dimethylchroman-4-one99853-21-16-Bromo-2,2-dimethyl-4-chromanone6-bromo-2,2-dimethyl-chroman-4-one6-bromo-2,2-dimethyl-3H-chromen-4-oneMFCD120684346-bromo-2,3-dihydro-2,2-dimethylchromen-4-one6-bromo-2,2-diMethyl-2,3-dihydro-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 6-bromo-2,3-dihydro-2,2-dimethyl-

Weitere Namen anzeigen

6-bromo-2,2-dimethyl-4-dihydrotryptophanorthone6-bromo-2,3-dihydro-2,2-dimethyl-4H-1-Benzopyran-4-one

6-bromo-2,2-dimethyl-2,3-dihydro-4H-chromen-4-oneSCHEMBL1821389DTXSID60563646KMLKUNVLSWKFLA-UHFFFAOYSA-NZDA853212,2-dimethyl-6-bromo-chroman-4-oneAKOS014025488CS-W000684

Datenbank-Bezeichner

CAS: 99853-21-1
PubChem CID: 14755364
DTXSID: DTXSID60563646
EC Number: 995-625-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 250

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-106℃
Siedepunkt: 332 ℃ · 332℃
Dichte: 1.429 · 1.429
Flammpunkt: 155 ℃ · 155℃
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
InChI: 1S/C11H11BrO2/c1-11(2)6-9(13)8-5-7(12)3-4-10(8)14-11/h3-5H,6H2,1-2H3
InChIKey: KMLKUNVLSWKFLA-UHFFFAOYSA-N
SMILES: O=C(C1)C2=CC(Br)=CC=C2OC1(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.