2-Methyl-4-nitrobenzonitrile

HCID 4346367

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Grundinformationen

CAS: 89001-53-6
Standard-SMILES: Cc1cc([N+](=O)[O-])ccc1C#N
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
Summenformel: C8H6N2O2
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,04292744

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-4-nitrobenzonitrile
IUPAC: 2-methyl-4-nitrobenzonitrile
Englischer Name: 2-METHYL-4-NITROBENZONITRILE 98
Summenformel: C8H6N2O2
Molmasse: 162.15

Namen und Synonyme

2-Methyl-4-nitrobenzonitrile89001-53-6DTXSID60402182RefChem:263417DTXCID90353037628-087-62-methyl-4-nitro-benzonitrileMFCD03095378Benzonitrile, 2-methyl-4-nitro-SCHEMBL12327892-methyl-4-nitrobenzenecarbonitrile2-Methyl-4-nitrobenzonitrile, 98%

Weitere Namen anzeigen

4-Cyano-3-methylnitrobenzene2-Methyl-4-nitrobenzenenitrile2-METHYL-4-NITROBENZONITRILE 982-Methyl-4-nitrobenzonitrile 98%4-NITRO-2-METHYLPHENYLACETONITRILE

CL8892AKOS015889429CS-W016119SB39652AC-26100AS-10271M2965EN300-79610

Datenbank-Bezeichner

CAS: 89001-53-6
PubChem CID: 4346367
DTXSID: DTXSID60402182
ChEMBL: CHEMBL2022893
EC Number: 628-087-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 69,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 100 · 100-103 °C(lit.)
Siedepunkt: 329.6 · 329.6±30.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
InChI: 1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1C#N)[N+]([O-])=O
CAS Datenbank: 89001 · 89001-53-6

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 41 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.