2,5-Dimethoxybenzonitril

Einecs 226-169-2 · 2,5-DIMETHOXYBENZONI · 2,5-Dimethoxybenzonitrile · Benzonitrile, 2,5-dimethoxy- · 2,5-Dimethoxybenzonitrile>2-cyanohydroquinone dimethyl ether

https://huagongshe.com/de/chemical/79200

Molekülstruktur von 2,5-Dimethoxybenzonitril

Identifikatoren & physikalische Daten

CAS No.	5312-97-0
Summenformel	C9H9NO2
Durchschnittliche Molmasse	163,17 g/mol
Monoisotopische Masse	163,06332853 g/mol
SMILES	COc1ccc(OC)c(C#N)c1
InChIKey	HWAMEJIMXIXLIH-UHFFFAOYSA-N
PubChem CID	79200
EC No.	226-169-2
DTXSID	DTXSID70201209
Lokaler Name	2,5-Dimethoxybenzonitril

Chemische & physikalische Eigenschaften

XLogP	1,8
Polarare Oberfläche (TPSA)	42,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	12
Formalladung	0
Komplexität	184
Schmelzpunkt	81-85 °C (lit.)
Siedepunkt	288.8±25.0 °C(Predicted)
Dichte	1.12±0.1 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	soluble in Methanol
Aggregatzustand	powder to crystal
Farbe	White to Yellow to Orange
BRN	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	5312-97-0(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (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 exposureRespiratory 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.
Hazard Classes and Categories	Acute Tox. 4 (11.1%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%)
Wassergefährdungsklasse (WGK)	3
UN-Transportnummer	3276
Zollcode	29269090
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-36/37
Gefahrenklasse	6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3
Verpackungsgruppe	III
Lagerklasse	11 - Combustible Solids