5-(3-bromophenyl)pentanoic Acid

HCID 11680443CAS 857480-35-4

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Grundinformationen

Standard-SMILES: O=C(O)CCCCc1cccc(Br)c1
InChIKey: NKXZWOVJAKICNE-UHFFFAOYSA-N
Summenformel: C11H13BrO2
Durchschnittliche Molmasse: 257,12 g/mol
Monoisotopische Masse: 256,00989

Namen und Bezeichner

Bevorzugter Name: 5-(3-bromophenyl)pentanoic Acid
IUPAC: 5-(3-bromophenyl)pentanoic acid
Englischer Name: 5-(3-bromophenyl)pentanoic acid
Summenformel: C11H13BrO2
Molmasse: 257.12

Namen und Synonyme

5-(3-bromophenyl)pentanoic Acid857480-35-4DTXSID90470516RefChem:299654DTXCID20421334878-736-4MFCD184592325-(3-Bromophenyl)pentanoicacidSCHEMBL2067295SCHEMBL29676744NKXZWOVJAKICNE-UHFFFAOYSA-N5-(3-Bromo-phenyl)-pentanoic acid

Weitere Namen anzeigen

Benzenepentanoic acid, 3-bromo-

AKOS0052642495-(3-Bromophenyl)pentanoic acid, 95%AS-30416DA-02192CS-0130112F229646

Datenbank-Bezeichner

CAS: 857480-35-4
PubChem CID: 11680443
DTXSID: DTXSID90470516
EC Number: 878-736-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 14
Formalladung: 0
Komplexität: 182

Physikochemische Eigenschaften

Siedepunkt: 86 °C · 86 °C(Press: 27 Torr)
Dichte: 1.408 · 1.408±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.74 · 4.74±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 2 reports by companies.；There are 0 notifications provided by 0 of 2 reports by companies with hazard statement code(s).；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.