3-Amino-4-chlorbenzonitril

3-Amino-4-chlorobenzonitrile

HCID 104464

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Grundinformationen

CAS: 53312-79-1
Standard-SMILES: N#Cc1ccc(Cl)c(N)c1
InChIKey: KRBRYJLBILJHAS-UHFFFAOYSA-N
Summenformel: C7H5ClN2
Durchschnittliche Molmasse: 152,58 g/mol
Monoisotopische Masse: 152,0141259

Namen und Bezeichner

Bevorzugter Name: 3-Amino-4-chlorobenzonitrile
IUPAC: 3-amino-4-chlorobenzonitrile
Lokaler Name: 3-Amino-4-chlorbenzonitril
Englischer Name: 3-Amino-4-chlorobenzonitrile
Summenformel: C7H5ClN2
Molmasse: 152.58

Namen und Synonyme

3-Amino-4-chlorobenzonitrile53312-79-1EINECS 258-471-5DTXSID50201464RefChem:497254DTXCID50123955258-471-53-Amino-4-chloro-benzonitrileMFCD000170892-Chloro-5-cyanoanilineEN300-98037Benzonitrile, 3-amino-4-chloro-

Weitere Namen anzeigen

Lodoxamide Impurity 262-CHLORO-5-CYANO-ANILINE3-Amino-4-chlorobenzonitrile >3-Amino-4-chlorobenzonitrile 96%3-AMINO-4-CHLOROBENZONITRILE ISO 9001：2015 REACH

4-chloro-3-aminobenzonitrile3-amino-4-chloro benzonitrileCHEMBL430682SCHEMBL1026066SCHEMBL30873036BDBM6262343-Amino-4-chlorobenzonitrile, 96%AKOS000111681

Datenbank-Bezeichner

CAS: 53312-79-1
PubChem CID: 104464
DTXSID: DTXSID50201464
ChEMBL: CHEMBL430682
EC Number: 258-471-5
Nikkaji: J62.886G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 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

Schmelzpunkt: 87 · 87-91 °C
Siedepunkt: 292 · 292.0±20.0 °C(Predicted)
Dichte: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 0.85 · 0.85±0.10(Predicted)
Farbe: Light yellow to Yellow to Orange
InChI: 1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
InChIKey: KRBRYJLBILJHAS-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Cl)C#N
CAS Datenbank: 53312 · 53312-79-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (93.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 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

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (93.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 2926907090
risk_code: 22-36/37/38-43
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3