2-Amino-5-methyl-3-thiophenecarbonitrile

HCID 689056CAS 138564-58-6

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Grundinformationen

Standard-SMILES: Cc1cc(C#N)c(N)s1
InChIKey: YGXADLPRHBRTPG-UHFFFAOYSA-N
Summenformel: C6H6N2S
Durchschnittliche Molmasse: 138,19 g/mol
Monoisotopische Masse: 138,02516919

Namen und Bezeichner

Bevorzugter Name: 2-Amino-5-methyl-3-thiophenecarbonitrile
IUPAC: 2-amino-5-methylthiophene-3-carbonitrile
Englischer Name: 2-Amino-5-methyl-3-thiophenecarbonitrile
Summenformel: C6H6N2S
Molmasse: 138.19

Namen und Synonyme

138564-58-62-Amino-5-methyl-3-thiophenecarbonitrileDTXSID40351023EC 604-082-4RefChem:85281DTXCID403020902-amino-5-methylthiophene-3-carbonitrile2-Amino-3-cyano-5-methylthiophene3-Thiophenecarbonitrile, 2-amino-5-methyl-2-Amino-5-methyl-thiophene-3-carbonitrileMFCD016260552-amino-5-methyl thiophene-3-carbonitrile

Weitere Namen anzeigen

2-Amino-5-mAKOS MSC-0403TIMTEC-BB SBB0000752-Amino-5-methyl-3-tOlanzapine Impurity 7Olanzapine Impurity 1Olanzapine Impurity 13Olanzapine impurity SAOlanzapine impurity BNB

2-amino-5-methylthiophene3-carbonitrile3-Thiophenecarbonitrile, 2-amino-5-methyl-; 2-Amino-5-methyl-3-thiophenecarbonitrile; 2-Amino-3-cyano-5-methylthiopheneVK4FNV7HCGSCHEMBL474156orb1226390orb1308796YGXADLPRHBRTPG-UHFFFAOYSA-NSBB000075

Datenbank-Bezeichner

CAS: 138564-58-6
PubChem CID: 689056
DTXSID: DTXSID40351023
UNII: VK4FNV7HCG
EC Number: 604-082-4
Nikkaji: J3.132.144A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 78,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 148

Physikochemische Eigenschaften

Schmelzpunkt: 101 · 101-103°C
Siedepunkt: 318.5 · 318.5±42.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 0.16 · 0.16±0.10(Predicted)
Farbe: Light yellow to Brown
InChI: InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3
InChIKey: YGXADLPRHBRTPG-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=CC=1C#N
CAS Datenbank: 138564 · 138564-58-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.