2,4-Dimethoxybenzonitril

2,4-Dimethoxybenzonitrile

HCID 77750CAS 4107-65-7

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Grundinformationen

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

Namen und Bezeichner

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

Namen und Synonyme

2,4-Dimethoxybenzonitrile4107-65-7EINECS 223-886-2DTXSID00194034NSC 27020RefChem:443697DTXCID10116525223-886-2Benzonitrile, 2,4-dimethoxy-MFCD000017862,4-dimethoxy-benzonitrileUNII-WVW39ZC2HT

Weitere Namen anzeigen

2,4-Dimethoxybenzoni2,4 methoxybenzonitrile2,4 Dimethoxybenxonitrile2,4-Dimethoxybenzonitrile,99%

4-Cyano-3-methoxyanisoleWVW39ZC2HT1-Cyano-2,4-dimethoxybenzeneSCHEMBL16089002,4-dimethoxybenzenecarbonitrile2,4-Dimethoxybenzonitrile, 99%CK2128NSC-27020

Datenbank-Bezeichner

CAS: 4107-65-7
PubChem CID: 77750
DTXSID: DTXSID00194034
UNII: WVW39ZC2HT
EC Number: 223-886-2
Nikkaji: J126.358G

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: 93 · 93-94 °C (lit.)
Siedepunkt: 290.25 °C · 290.25°C (rough estimate)
Dichte: 1.2021 · 1.2021 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Powder
Farbe: White to slightly yellow
BRN: 1950512 · 1950512
InChI: InChI=1S/C9H9NO2/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5H,1-2H3
InChIKey: RYRZSQQELLQCMZ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(OC)C=C1OC
CAS Datenbank: 4107 · 4107-65-7(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: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-36/37
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