Grundinformationen
- Standard-SMILES
N#Cc1c(N)cccc1Br- InChIKey
ZKZYTSGUONPOPF-UHFFFAOYSA-N- Summenformel
- C7H5BrN2
- Durchschnittliche Molmasse
- 197,03 g/mol
- Monoisotopische Masse
- 195,96361
Namen und Bezeichner
- Bevorzugter Name
- 2-Amino-6-bromobenzonitrile
- IUPAC
- 2-amino-6-bromobenzonitrile
- Englischer Name
- 2-amino-6-bromobenzonitrile
- Summenformel
- C7H5BrN2
- Molmasse
- 197.03
Namen und Synonyme
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Datenbank-Bezeichner
- CAS
77326-62-6- PubChem CID
- 9813038
- DTXSID
DTXSID30431045- EC Number
- 822-956-5
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 49,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 160
Physikochemische Eigenschaften
- Schmelzpunkt
- 152 · 152-154℃
- Siedepunkt
- 343.3 · 343.3±32.0 °C(Predicted)
- Dichte
- 1.68 · 1.68
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 0.74 · 0.74±0.10(Predicted)
- Aggregatzustand
- Powder
- Farbe
- Off-white
- CAS Datenbank
- 77326 · 77326-62-6
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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
Sicherheitsdaten
- ridadr
- UN2811
- hs_code
- 2926907090
- hazard_class
- 6.1
Chemie und Industrie
Anwendungen
Verwenden2-amino-6-bromobenzonitrile is a versatile building block that can be used to create a range of compounds, such as 4'-methoxy-3-(phenylethynyl)-[1,1'-biphenyl]-2-carbonitrile, etc. Substituted phenylboronic acid (6 mmol), 2-amino-6-bromobenzonitrile (5 mmol), PdCl2(PPh3)2 (35.0 mg, 0.05 mmol) and Cs2CO3 (4.89 g, 15.0 mmol) were added in CH3CN (20 mL) and H2O (1.6 mL). The reaction mixture was stirred at 80 she℃ under an argon atmosphere for 12 h. After the reaction, the mixture was cooled to room temperature and extracted with EtOAc (40 × 3 mL). The combined organic phase was washed with brine (40 mL), and dried over anhydrous MgSO4. The solvent was removed under vacuum to give the crude product C without further purification.
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