Grundinformationen
- Standard-SMILES
N#Cc1cccc(Br)c1- InChIKey
STXAVEHFKAXGOX-UHFFFAOYSA-N- Summenformel
- C7H4BrN
- Durchschnittliche Molmasse
- 182,02 g/mol
- Monoisotopische Masse
- 180,95271
Namen und Bezeichner
- Bevorzugter Name
- 3-Bromobenzonitrile
- IUPAC
- 3-bromobenzonitrile
- Lokaler Name
- 3-Brombenzonitril
- Englischer Name
- 3-Bromobenzonitrile
- Summenformel
- C7H4BrN
- Molmasse
- 182.02
Namen und Synonyme
3-BROMOBENZONITRILEBenzonitrile, 3-bromo-Benzonitrile, m-bromo-EINECS 230-127-9DTXSID00219771mBromobenzonitrile1Bromo3cyanobenzeneBenzonitrile, mbromoBenzonitrile, 3bromoRefChem:93237Benzonitrile, 3bromo (9CI)Benzonitrile, 3-bromo-(9CI)
Weitere Namen anzeigen
MBBNAKOS B004047Room bromoxynil3-Brombenzonitril3-BROMO-6-PICOLINEBroMoxynil between3-Cyanobromobenzenem-bromo-benzonitril
DTXCID50142262230-127-9InChI=1/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4STXAVEHFKAXGOX-UHFFFAOYSA-NUN34396952-59-6m-Bromobenzonitrile1-Bromo-3-cyanobenzene
Datenbank-Bezeichner
- CAS
6952-59-6- PubChem CID
- 23381
- DTXSID
DTXSID00219771- ChEMBL
CHEMBL5268822- UNII
- 9M38AQC7J8
- EC Number
- 230-127-9
- Nikkaji
- J126.351J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 23,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 135
Experimentelle und physikochemische Eigenschaften
Vapor Pressure0.02 [mmHg]
Physical DescriptionOff-white crystalline solid; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 38 · 38-40 °C(lit.)
- Siedepunkt
- 225 °C · 225 °C(lit.)
- Dichte
- 1.562 · 1.562
- Brechungsindex
- 1.5999 · 1.5999 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 0.2 g/l · 0.2g/l
- Aggregatzustand
- Crystalline Mass, Crystals or Crystalline Powder
- Farbe
- White to light yellow or beige
- Wasserlöslichkeit
- Soluble in water (0.2 g/L)
- BRN
- 1858942 · 1858942
- InChI
- InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
- InChIKey
- STXAVEHFKAXGOX-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(Br)=C1
- CAS Datenbank
- 6952 · 6952-59-6(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Bromobenzoic acid nitrile(6952-59-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (93.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (10.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, 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 49 reports by companies from 9 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
Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 400 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion and skin absorption; Toxic by inhalation; [Alfa Aesar MSDS] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (93.9%)；Acute Tox. 4 (93.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (93.9%)；STOT SE 3 (98%)；Aquatic Chronic 3 (10.2%)
Regulatorische Informationen
Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269095
- RTECS-Nr.
- DI2459500
- risk_code
- 20/21/22-36/37/38-52/53-36-21/22
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36-36/37/39-61
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 13 - Non Combustible Solids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden3-Bromobenzonitrile is involved in the Suzuki reaction under solvent-free conditions.
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