2,5-Dimethoxybenzonitril

2,5-Dimethoxybenzonitrile

HCID 79200

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Grundinformationen

CAS: 5312-97-0
Standard-SMILES: COc1ccc(OC)c(C#N)c1
InChIKey: HWAMEJIMXIXLIH-UHFFFAOYSA-N
Summenformel: C9H9NO2
Durchschnittliche Molmasse: 163,17 g/mol
Monoisotopische Masse: 163,06332853

Namen und Bezeichner

Bevorzugter Name: 2,5-Dimethoxybenzonitrile
IUPAC: 2,5-dimethoxybenzonitrile
Lokaler Name: 2,5-Dimethoxybenzonitril
Englischer Name: 2,5-Dimethoxybenzonitrile
Summenformel: C9H9NO2
Molmasse: 163.17

Namen und Synonyme

2,5-Dimethoxybenzonitrile5312-97-0Benzonitrile, 2,5-dimethoxy-EINECS 226-169-2DTXSID70201209NSC 27019RefChem:82913DTXCID20123700226-169-2HWAMEJIMXIXLIH-UHFFFAOYSA-NMFCD000163754Z9ABJ2RLU

Weitere Namen anzeigen

2,5-DIMETHOXYBENZONI2,5-Dimethoxybenzonitrile>2-cyanohydroquinone dimethyl ether

NSC-270192,5-dimethoxybenzenecarbonitrileNSC2701925-DimethoxybenzonitrileUNII-4Z9ABJ2RLU2-cyano-1,4-dimethoxybenzeneSCHEMBL1762094SCHEMBL30730992

Datenbank-Bezeichner

CAS: 5312-97-0
PubChem CID: 79200
DTXSID: DTXSID70201209
UNII: 4Z9ABJ2RLU
EC Number: 226-169-2
Nikkaji: J297.995K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 42,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 81 · 81-85 °C (lit.)
Siedepunkt: 288.8 · 288.8±25.0 °C(Predicted)
Dichte: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Yellow to Orange
BRN: 2691937 · 2691937
InChI: 1S/C9H9NO2/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5H,1-2H3
InChIKey: HWAMEJIMXIXLIH-UHFFFAOYSA-N
SMILES: COc1ccc(OC)c(c1)C#N
CAS Datenbank: 5312 · 5312-97-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (11.1%): 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 (11.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): 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 45 reports by companies from 5 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 (11.1%)；Acute Tox. 4 (11.1%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (11.1%)；STOT SE 3 (97.8%)