2-Bromo-4-methylbenzonitrile

HCID 820802CAS 42872-73-1

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Grundinformationen

Standard-SMILES: Cc1ccc(C#N)c(Br)c1
InChIKey: JWCMJJIZYDCGTE-UHFFFAOYSA-N
Summenformel: C8H6BrN
Durchschnittliche Molmasse: 196,04 g/mol
Monoisotopische Masse: 194,96836

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-4-methylbenzonitrile
IUPAC: 2-bromo-4-methylbenzonitrile
Englischer Name: 2-Bromo-4-methylbenzonitrile
Summenformel: C8H6BrN
Molmasse: 196.04

Namen und Synonyme

2-bromo-4-methylbenzonitrile42872-73-1DTXSID10356242RefChem:85738DTXCID20307301628-518-8MFCD00158968Benzonitrile, 2-bromo-4-methyl-2-bromo-4-methyl-benzonitrile4-methyl-2-bromo benzonitrileCS-W002456GS-3514

Weitere Namen anzeigen

2-BROMO-4-METHYLBENBenzonitrile,2-bromo-4-methyl-2-BroMo-4-Methylbenzonitrile 97%2-BroMo-4-Methylbenzonitrile, 97+%

SY017091EN300-119264AQ-344/431000013-Bromo-4-cyanotolueneFT-0651220SCHEMBL306406SCHEMBL169594322-bromo-4-methylbenzenecarbonitrile

Datenbank-Bezeichner

CAS: 42872-73-1
PubChem CID: 820802
DTXSID: DTXSID10356242
EC Number: 628-518-8
Nikkaji: J2.855.287D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-53°C
Siedepunkt: 110 °C/5mm · 110°C/5mm
Dichte: 1.51 · 1.51±0.1 g/cm3(Predicted)
Flammpunkt: 110 °C · 110 °C
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder
InChI: InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
InChIKey: JWCMJJIZYDCGTE-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C=C1Br

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 2926907090
risk_code: 20/21/22-36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden3-Bromo-4-cyanotoluene reacts with magnesium to form Grignard reagent, which can be used as a catalyst for the polymerization of acetylene.