3-Amino-4-methylbenzonitrile

HCID 7016428CAS 60710-80-7

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Grundinformationen

Standard-SMILES: Cc1ccc(C#N)cc1N
InChIKey: IEWMNQUBZPVSSV-UHFFFAOYSA-N
Summenformel: C8H8N2
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,06874826

Namen und Bezeichner

Bevorzugter Name: 3-Amino-4-methylbenzonitrile
IUPAC: 3-amino-4-methylbenzonitrile
Englischer Name: 3-Amino-4-methylbenzonitrile
Summenformel: C8H8N2
Molmasse: 132.16

Namen und Synonyme

3-Amino-4-methylbenzonitrile60710-80-7DTXSID10426838RefChem:276495DTXCID90377672810-719-9MFCD040397813-Amino-4-methyl-benzonitrile4-cyano-2-aminotoluene3-Amino-4-methylbenzonitrilSCHEMBL1784522-Amino-4-cyanotoluene

Weitere Namen anzeigen

3-Amino-p-tolunitrile3-Amino-4-methylbenzonitrile 98%5-Cyano-2-methylaniline, 2-Amino-4-cyanotoluene

PS-5263SY018351Benzonitrile, 3-amino-4-methyl-5-Cyano-2-methylanilineEC-000.17862-Methyl-5-cyanoanilineSCHEMBL8390723SCHEMBL29502034

Datenbank-Bezeichner

CAS: 60710-80-7
PubChem CID: 7016428
DTXSID: DTXSID10426838
EC Number: 810-719-9
Nikkaji: J3.025.917C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 156

Physikochemische Eigenschaften

Schmelzpunkt: 81 °C · 81 °C
Siedepunkt: 312.8 · 312.8±22.0 °C(Predicted)
Dichte: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: crystals
pka: 2 · 2+-.0.10(Predicted)
Farbe: White to off white to clear shards
InChI: InChI=1S/C8H8N2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,10H2,1H3
InChIKey: IEWMNQUBZPVSSV-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C(N)=C1
CAS Datenbank: 60710 · 60710-80-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (20%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (80%)

Sicherheitsdaten

ridadr: 3276
hs_code: 2926907090
risk_code: 36/37/38
hazard_code: T
hazard_note: Toxic
safety_code: 26-36
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwenden3-Amino-4-methylbenzonitrile is an organic compound commonly used as an intermediate in organic synthesis, especially in pharmaceutical and pesticide chemistry.