Methyl-3-brombenzoat

Methyl 3-bromobenzoate

HCID 12070CAS 618-89-3

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(Br)c1
InChIKey: KMFJVYMFCAIRAN-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: Methyl 3-bromobenzoate
IUPAC: methyl 3-bromobenzoate
Lokaler Name: Methyl-3-brombenzoat
Englischer Name: Methyl 3-bromobenzoate
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

METHYL 3-BROMOBENZOATEBenzoic acid, 3-bromo-, methyl esterm-Bromobenzoic acid methyl esterMethyl m-bromo benzoateNSC 7319EINECS 210-569-9DTXSID6060688Methyl mbromobenzoateRefChem:157457DTXCID00431393Bromobenzoic acid, methyl esterBenzoic acid, mbromo, methyl ester

Weitere Namen anzeigen

RARECHEM AL BF 00523-Bromobenzoate MethylMethyl-3-Bromobenzoate 98%Methyl 3-Bromobenzoate >Methyl 3-bromobenzoate, 95%Methyl 3-bromobenzoate, 98+%3-bromo-benzoicacimethylesterBenzoicacid, m-bromo-, methyl

Benzoic acid, 3bromo, methyl ester210-569-9InChI=1/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1HKMFJVYMFCAIRAN-UHFFFAOYSA-N618-89-33-Bromobenzoic Acid Methyl EsterMethyl m-bromobenzoate3-Bromobenzoic acid, methyl ester

Datenbank-Bezeichner

CAS: 618-89-3
PubChem CID: 12070
DTXSID: DTXSID6060688
EC Number: 210-569-9
Nikkaji: J96.121C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
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 Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.02 [mmHg]

Physical DescriptionCrystalline solid; mp = 29-30 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 31 · 31-33 °C(lit.)
Siedepunkt: 127 · 127-128 °C15 mm Hg(lit.)
Dichte: 1.5313 · 1.5313 (rough estimate)
Brechungsindex: 1.5575 · 1.5575
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Solid or Liquid
Farbe: White to light yellow
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1940810 · 1940810
InChI: InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey: KMFJVYMFCAIRAN-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(Br)=C1
CAS Datenbank: 618 · 618-89-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3-bromo-, methyl ester(618-89-3)
EPA chemische Informationen: 3 · Benzoic acid, 3-bromo-, methyl ester (618-89-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3-bromo-, methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl 3-bromobenzoate is an halogenated benzoate derivative used as a reagent in organic synthesis.Methyl 3-bromobenzoate is used in the synthesis of a novel series of tetrahydro dibenzazocine as inhibitors of 17β-hydroxysteroid dehydrogenase type 3.