4-Brommethyl-7-methoxycumarin

4-Bromomethyl-7-methoxycoumarin

HCID 121894

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Grundinformationen

CAS: 35231-44-8
Standard-SMILES: COc1ccc2c(CBr)cc(=O)oc2c1
InChIKey: CTENSLORRMFPDH-UHFFFAOYSA-N
Summenformel: C11H9BrO3
Durchschnittliche Molmasse: 269,09 g/mol
Monoisotopische Masse: 267,97351

Namen und Bezeichner

Bevorzugter Name: 4-Bromomethyl-7-methoxycoumarin
IUPAC: 4-(bromomethyl)-7-methoxychromen-2-one
Lokaler Name: 4-Brommethyl-7-methoxycumarin
Englischer Name: 4-Bromomethyl-7-methoxycoumarin
Summenformel: C11H9BrO3
Molmasse: 269.09

Namen und Synonyme

4-bromomethyl-7-methoxycoumarin35231-44-84-(bromomethyl)-7-methoxychromen-2-one4K32PB5K8Q4-Bromomethyl-7-methoxy-2-oxo-2H-benzopyranDTXSID701887234-(bromomethyl)-7-methoxy-2-oxo-2H-benzopyranRefChem:98208DTXCID30111214252-448-3Br-Mmc4-(Bromomethyl)-7-methoxy-2H-chromen-2-one

Weitere Namen anzeigen

BMC-7-methoxy-2H-chromen-2-one4-BROMOETHYL-7-METHOXYCOUMARIN4-Bromomethyl-7-methoxycoumain4-bromomethyl-7-hydroxycoumarin7-Methoxy-4-bromomethylcoumarin

4-(Bromomethyl)-7-methoxycoumarinMFCD000068692H-1-Benzopyran-2-one, 4-(bromomethyl)-7-methoxy-SCHEMBL677794-(Bromomethyl)-7-methoxy-2H-1-benzopyran-2-oneAS-458827-methoxy-2-oxo-4-bromomethyl-3-chromeneBMC, Br-Mmc

Datenbank-Bezeichner

CAS: 35231-44-8
PubChem CID: 121894
DTXSID: DTXSID70188723
UNII: 4K32PB5K8Q
EC Number: 252-448-3
Nikkaji: J207.993C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 288

Physikochemische Eigenschaften

Schmelzpunkt: 213 · 213-215 °C (lit.)
Siedepunkt: 385.3 · 385.3±42.0 °C(Predicted)
Dichte: 1.552 · 1.552±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: 20 mg/mL, · chloroform: soluble20mg/mL, clear, colorless to faintly yellow
Aggregatzustand: Powder and/or Chunks
Farbe: Off-white to light yellow or beige
Wasserlöslichkeit: insoluble
BRN: 187211 · 187211
Stabilität: Stable, but moisture and light-sensitive. Combustible. Incompatible with strong oxidizing agents.
Major Application: Detection of nitrated explosives; measuring ultraviolet ray power; photoacid generators; polyurethane foams; photoresists silica nanoparticles
InChI: 1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3
InChIKey: CTENSLORRMFPDH-UHFFFAOYSA-N
SMILES: COc1ccc2C(CBr)=CC(=O)Oc2c1
LogP: 2.73 · 2.730 (est)
CAS Datenbank: 35231 · 35231-44-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)

Sicherheitsdaten

wgk: 3
ridadr: 1759
hs_code: 29322090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Bromomethyl-7-methoxycoumarin can be used as fluorescent label for fatty acids. For derivatization, TLC and HPLC separation, and fluorometric analysis of a wide range of naturally occurring acids, including bile and thromboxane B2.