Ethyl-3-brombenzoat

Ethyl 3-bromobenzoate

HCID 90488CAS 24398-88-7

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Grundinformationen

Standard-SMILES: CCOC(=O)c1cccc(Br)c1
InChIKey: QAUASTLEZAPQTB-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859163

Namen und Bezeichner

Bevorzugter Name: Ethyl 3-bromobenzoate
IUPAC: ethyl 3-bromobenzoate
Lokaler Name: Ethyl-3-brombenzoat
Englischer Name: Ethyl 3-bromobenzoate
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

Ethyl 3-bromobenzoate24398-88-7Benzoic acid, 3-bromo-, ethyl esterBenzoic acid, m-bromo-, ethyl esterEINECS 246-223-9QAUASTLEZAPQTB-UHFFFAOYSA-3-Bromobenzoic acid, ethyl esterDTXSID40179143RefChem:138681DTXCID70101634246-223-9InChI=1/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

Weitere Namen anzeigen

Ethyl 3-broMobenzoRARECHEM AL BI 0052ETHYL 3-BROMOBENZOATethyle3-bromobenzoateEthyl 3-Bromobenzoate >Ethyl 3-bromobenzoate ,97%Ethyl 3-bromobenzoate, 98+%3-(Ethoxycarbonyl)bromobenzeneEthyl 3-broMobenzoate, 98% 25GR

QAUASTLEZAPQTB-UHFFFAOYSA-N3-Bromobenzoic Acid Ethyl EsterMFCD00013529m-Bromobenzoic acid, ethyl esterSCHEMBL245137B1808EN300-1240330ethyl-3-bromobenzoate

Datenbank-Bezeichner

CAS: 24398-88-7
PubChem CID: 90488
DTXSID: DTXSID40179143
UNII: U8S6ZA5URZ
EC Number: 246-223-9
Nikkaji: J104.745K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 159

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDiamagnetic susceptibility

Physikochemische Eigenschaften

Siedepunkt: 130 · 130-131 °C/12 mmHg (lit.)
Dichte: 1.431 g/mL · 1.431 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.541(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Farbe: Clear colorless
BRN: 1867121 · 1867121
InChI: 1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey: QAUASTLEZAPQTB-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cccc(Br)c1
CAS Datenbank: 24398 · 24398-88-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenEthyl 3-bromobenzoate is used in the preparation of ethyl 3-ethynylbenzoate. It can react with p-tolyl-boronic acid, and obtain the 4'-methyl-biphenyl-3-carboxylic acid ethyl ester.