Methyl-2-brombenzoat

Methyl 2-bromobenzoate

HCID 11894CAS 610-94-6

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Grundinformationen

Standard-SMILES: COC(=O)c1ccccc1Br
InChIKey: SWGQITQOBPXVRC-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: Methyl 2-bromobenzoate
IUPAC: methyl 2-bromobenzoate
Lokaler Name: Methyl-2-brombenzoat
Englischer Name: Methyl 2-bromobenzoate
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

METHYL 2-BROMOBENZOATEMethyl-2-bromobenzoateBenzoic acid, 2-bromo-, methyl estero-Bromobenzoic acid, methyl esterNSC 7318EINECS 210-241-5DTXSID2060593Methyl obromobenzoateRefChem:157305DTXCID1042940Benzoic acid, obromo, methyl esterBenzoic acid, 2bromo, methyl ester

Weitere Namen anzeigen

Pramipexol 65Methyl2-obenzoateRARECHEM AL BF 0014Methyl 2-broMobenzoMethyl o-broMophenylMethyl 2-bromobenzoaMETHYL 2-BROMOBENZPATEMethyl2-bromobenzoate,99%

Benzoic acid, obromo, methyl ester (8CI)210-241-5InChI=1/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1HSWGQITQOBPXVRC-UHFFFAOYSA-N610-94-6Methyl o-bromobenzoate2-Bromobenzoic Acid Methyl EsterMFCD00016328

Datenbank-Bezeichner

CAS: 610-94-6
PubChem CID: 11894
DTXSID: DTXSID2060593
EC Number: 210-241-5
Nikkaji: J96.120E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesDiamagnetic susceptibility

Vapor Pressure0.02 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 252 °C · 252°C
Siedepunkt: 252 °C · 252 °C (lit.)
Dichte: 1.532 g/mL · 1.532 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.559(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Wichte: 1.532 · 1.532
Farbe: Clear light yellow
Wasserlöslichkeit: insoluble
BRN: 1862501 · 1862501
InChI: 1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey: SWGQITQOBPXVRC-UHFFFAOYSA-N
SMILES: COC(=O)c1ccccc1Br
CAS Datenbank: 610 · 610-94-6(CAS DataBase Reference)
NIST chemische Informationen: -2 · Methyl-2-bromobenzoate(610-94-6)
EPA chemische Informationen: 2 · Benzoic acid, 2-bromo-, methyl ester (610-94-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Benzoic acid, 2-bromo-, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Sicherheitsdaten

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

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2-bromo-, methyl ester: INACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl 2-bromobenzoate under Heck reaction with acrylonitrile results in lactonization to give the benzofuran-2-one 3-(cyanomethyl)-2-coumaranone. It is an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals