2-Bromo-5-methoxybenzonitrile

HCID 21784096CAS 138642-47-4

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Grundinformationen

Standard-SMILES: COc1ccc(Br)c(C#N)c1
InChIKey: ZQONVYONOASKIY-UHFFFAOYSA-N
Summenformel: C8H6BrNO
Durchschnittliche Molmasse: 212,04 g/mol
Monoisotopische Masse: 210,96327591

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-5-methoxybenzonitrile
IUPAC: 2-bromo-5-methoxybenzonitrile
Englischer Name: 2-Bromo-5-methoxybenzonitrile
Summenformel: C8H6BrNO
Molmasse: 212.04

Namen und Synonyme

2-bromo-5-methoxybenzonitrile138642-47-4DTXSID80617998RefChem:257370DTXCID60568752625-739-14-Bromo-3-cyanoanisoleMFCD01861260Benzonitrile, 2-bromo-5-methoxy-2-bromo-5-methoxybenzenecarbonitrile2-bromo-5-methoxy-benzonitrileSCHEMBL2038941

Weitere Namen anzeigen

KML-452-BroMo-5-Methoxybenzonitrile 97%4-Bromo-3-cyanoanisole, 6-Bromo-m-anisonitrile

SBB0287762-Bromo-5-methoxybenzonitrile, 97%AKOS000304719FB55427PS-3910AC-26258SY030656DB-027531

Datenbank-Bezeichner

CAS: 138642-47-4
PubChem CID: 21784096
DTXSID: DTXSID80617998
EC Number: 625-739-1
Nikkaji: J3.182.828G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 99 · 99-102 °C
Siedepunkt: 292.8 · 292.8±30.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
Farbe: peachy
InChI: InChI=1S/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
InChIKey: ZQONVYONOASKIY-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(OC)=CC=C1Br
CAS Datenbank: 138642 · 138642-47-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.8%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN3439
hs_code: 29269090
risk_code: 22
hazard_code: Xn
safety_code: 36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Bromo-5-methoxybenzonitrile (10.0 g, 47.2 mmol) was dissolved in dry tetrahydrofuran (100 mL) in a flame-dried flask and cooled in an ice bath. A solution of borane in tetrahydrofuran (75 mL, 75 mmol, 1.0 M) was added dropwise over 30 minutes. The reaction mixture was stirred overnight at rt, then quenched slowly with ice water and Na2CO3 (saturated aqueous solution). After removing THF, the residue was extracted with large amounts of EtOAc three times. The combined organic layers were washed with water, dried, and concentrated to give the crude, which was purified by silica gel column chromatography to give 1-(2-Bromo-5-methoxyphenyl)methanamine as a white powder (3.65 g, 36%).