4-Amino-2-methoxybenzonitrile

HCID 232735CAS 7251-09-4

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Grundinformationen

Standard-SMILES: COc1cc(N)ccc1C#N
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
Summenformel: C8H8N2O
Durchschnittliche Molmasse: 148,16 g/mol
Monoisotopische Masse: 148,06366288

Namen und Bezeichner

Bevorzugter Name: 4-Amino-2-methoxybenzonitrile
IUPAC: 4-amino-2-methoxybenzonitrile
Englischer Name: 4-Amino-2-methoxy-benzonitrile
Summenformel: C8H8N2O
Molmasse: 148.16

Namen und Synonyme

4-amino-2-methoxybenzonitrileDTXSID20283237RefChem:517668DTXCID00234388808-039-27251-09-4MFCD090273034-Amino-2-methoxy-benzonitrile4-Cyano-3-methoxyaniline4-amino-2-(methyloxy)benzonitrileBenzonitrile, 4-amino-2-methoxy-5-Amino-2-cyanoanisole

Weitere Namen anzeigen

NSC 306144-Amino-2-methoxybenzonitrile >

NSC306143-methoxy-4-cyanoanilineSCHEMBL1642615NSC-30614CS-W006863EN300-1238054Benzonitrile,4-amino-2-methoxy-KTDRJLRJAHBQDQ-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 7251-09-4
PubChem CID: 232735
DTXSID: DTXSID20283237
EC Number: 808-039-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 59 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 102 ℃ · 102℃
Siedepunkt: 351.2 · 351.2±27.0 °C(Predicted)
Dichte: 1.17 · 1.17±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 1.3 · 1.30±0.10(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C8H8N2O/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,10H2,1H3
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N)C=C1OC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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 2 reports by companies from 2 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.