Methyl-4-brombenzoat

Methyl 4-bromobenzoate

HCID 12081CAS 619-42-1

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(Br)cc1
InChIKey: CZNGTXVOZOWWKM-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: Methyl 4-bromobenzoate
IUPAC: methyl 4-bromobenzoate
Lokaler Name: Methyl-4-brombenzoat
Englischer Name: Methyl 4-bromobenzoate
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

Methyl 4-bromobenzoate619-42-1METHYL P-BROMOBENZOATEBenzoic acid, 4-bromo-, methyl ester4-Bromobenzoic Acid Methyl Esterp-Bromobenzoic acid, methyl esterBenzoic acid, p-bromo-, methyl esterp-Bromobenzoic acid methyl esterUB1YSJ5XARUNII-UB1YSJ5XAR4-Bromobenzoic acid, methyl esterMethyl p-bromo benzoate

Weitere Namen anzeigen

BRBSMERARECHEM AL BF 0075Methyl 4-bromobenzoaMethyl-4-brombenzoatPramexol Impurity 71Methy14-bromobenzoate

NSC 9392NSC-9392EINECS 210-596-61-BROMO-4-(METHOXYCARBONYL)BENZENEDTXSID70607024-METHOXYCARBONYLPHENYL BROMIDE4-METHOXYCARBONYL-1-BROMOBENZENE4-BROMOBENZOIC ACID METHYL ESTER [MI]

Datenbank-Bezeichner

CAS: 619-42-1
PubChem CID: 12081
DTXSID: DTXSID7060702
UNII: UB1YSJ5XAR
EC Number: 210-596-6
Nikkaji: J96.122A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 139

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.95

Vapor Pressure0.02 [mmHg]

Physical DescriptionPowder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 77 · 77-81 °C (lit.)
Siedepunkt: 252.95 °C · 252.95°C (rough estimate)
Dichte: 1 · 1,689 g/cm3
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: White
Wasserlöslichkeit: Insoluble in water.
Merck: 14 · 14,1408
BRN: 2045132 · 2045132
InChI: 1S/C8H7BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKey: HANNIMAAZKBBRE-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(Br)cc1
CAS Datenbank: 619 · 619-42-1(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Bromobenzoic acid methyl ester(619-42-1)
EPA chemische Informationen: 4 · Benzoic acid, 4-bromo-, methyl ester (619-42-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzoic acid, 4-bromo-, methyl ester

Status: Active Update: 30-11-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18507

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-bromo-, methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl 4-bromobenzoate is a halogenated benzoate used as a reagent in organic synthesis. It can be used to stimulate microbial dechlorination of PCBs. By condensing methyl 4-bromobenzoate with 3-buten-1-ol, 4-(4-methylphenyl)butanal can be obtained.