2-Amino-4-bromobenzonitrile

HCID 9920636

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Grundinformationen

CAS: 304858-65-9
Standard-SMILES: N#Cc1ccc(Br)cc1N
InChIKey: PWJBXJQMHYIRKI-UHFFFAOYSA-N
Summenformel: C7H5BrN2
Durchschnittliche Molmasse: 197,03 g/mol
Monoisotopische Masse: 195,96361

Namen und Bezeichner

Bevorzugter Name: 2-Amino-4-bromobenzonitrile
IUPAC: 2-amino-4-bromobenzonitrile
Englischer Name: 2-Amino-4-bromobenzonitrile
Summenformel: C7H5BrN2
Molmasse: 197.03

Namen und Synonyme

2-AMINO-4-BROMOBENZONITRILE304858-65-9DTXSID90432816RefChem:255533DTXCID60383644807-525-1Benzonitrile, 2-amino-4-bromo-2-amino-4-bromo-benzonitrileMFCD08752638SCHEMBL1906136CHEMBL4514868PWJBXJQMHYIRKI-UHFFFAOYSA-N

Weitere Namen anzeigen

Amino-4-bromobenzonitrile2-Amino-4-bromobenznitril2-amino-4-bromobenznitrile2-Amino-4-bromobenzonitriL2-Amino-4-bromobenxonitrile5-Bromo-2-cyanoaniline, 4-Bromoanthranilonitrile2-AMINO-4-BROMOBENZONITRILE/2-aMino-4-broMobenzonitrile

CL8139AKOS006290546CS-W004831PS-5362SY024326EN300-130275F077493Z1198182208

Datenbank-Bezeichner

CAS: 304858-65-9
PubChem CID: 9920636
DTXSID: DTXSID90432816
ChEMBL: CHEMBL4514868
EC Number: 807-525-1
Nikkaji: J1.378.757C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Siedepunkt: 317.8 · 317.8±27.0 °C(Predicted)
Dichte: 1.69 · 1.69
Brechungsindex: 1.652 · 1.652
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: solid
pka: 0.74 · 0.74±0.10(Predicted)
Farbe: light yellow
InChI: InChI=1S/C7H5BrN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
InChIKey: PWJBXJQMHYIRKI-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Br)C=C1N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (75%): 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 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 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.