3,4-Dimethoxybenzonitrile (HCID 74842)

Namen und Bezeichner

Bevorzugter Name: 3,4-Dimethoxybenzonitrile
IUPAC: 3,4-dimethoxybenzonitrile
Lokaler Name: Veratronitril
Englischer Name: 2,3-Dimethoxybenzonitrile
Summenformel: C9H9NO2
Molmasse: 163.17

Namen und Synonyme

3,4-Dimethoxybenzonitrile2024-83-1VeratronitrileDTXSID40942354RefChem:901793DTXCID501326654217-969-24-CyanoveratroleBENZONITRILE, 3,4-DIMETHOXY-MFCD000018023,4-Dimethoxybenzoic acid nitrile3.4-Dimethoxybenzonitrile

Weitere Namen anzeigen

AKOS B004317O-VERATRONITRILE2-VERATRONITRILE3-CYANOVERATROLEAKOS BBS-00004470LABOTEST-BB LT00159775Vilanterol Impurity 71

3,4-dimethoxy-benzonitrile23024-83-13,4-dimethoxybenzenecarbonitrileNSC27016EINECS 217-969-23,4-dimethyoxybenzonitrile3.4-Dimethoxy-benzonitrileSCHEMBL509522

Datenbank-Bezeichner

CAS: 2024-83-1、23024-83-1
PubChem CID: 74842
DTXSID: DTXSID40942354
EC Number: 217-969-2
Nikkaji: J126.365J

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: 68 · 68-70 °C(lit.)
Siedepunkt: 290.25 °C · 290.25°C (rough estimate)
Dichte: 1.2021 · 1.2021 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol.
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
BRN: 1451651 · 1451651
InChI: 1S/C9H9NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,1-2H3
InChIKey: OSEQIDSFSBWXRE-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)C#N
CAS Datenbank: 2024 · 2024-83-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): 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 (97.8%): 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 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 2926907090
RTECS-Nr.: DI4355000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3,4-Dimethoxybenzonitrile is used as an organic chemical synthesis intermediate.

Darstellung · 1 Eintrag

synthetischeVeratraldoxime(88–89 g, 0.45 mol) was combined with acetic anhydride (100 g) in a 300-mL round-bottomed flask equipped with a ground-glass air condenser, and the mixture was cautiously heated. A vigorous reaction took place, at which point the flame (heating by oil bath; the author) was removed. After the reaction had subsided, the solution was gently refluxed for 2 h and then carefully poured, with stirring, into cold water (300 mL). Stirring was continued, and on cooling the nitrile separated as small, almost colorless crystals; these were collected by filtration and dried in air. The veratronitrile thus obtained was quite pure; yield 57–62 g (72–76%); mp 66–67 C°. 1-Cyanoacenaphthene 1403 can be synthesized from its carbaldoxime by dehydration with acetic anhydride in 87% yield. Whereas acetic anhydride usually serves as the solvent as well as the reactant, this procedure is performed in n-octane.