3-Methoxybenzonitril

3-Methoxybenzonitrile

HCID 73712CAS 1527-89-5

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Grundinformationen

Standard-SMILES: COc1cccc(C#N)c1
InChIKey: KLXSUMLEPNAZFK-UHFFFAOYSA-N
Summenformel: C8H7NO
Durchschnittliche Molmasse: 133,15 g/mol
Monoisotopische Masse: 133,05276385

Namen und Bezeichner

Bevorzugter Name: 3-Methoxybenzonitrile
IUPAC: 3-methoxybenzonitrile
Lokaler Name: 3-Methoxybenzonitril
Englischer Name: 3-Methoxybenzonitrile
Summenformel: C8H7NO
Molmasse: 133.15

Namen und Synonyme

3-METHOXYBENZONITRILE1527-89-5Benzonitrile, 3-methoxy-m-Cyanoanisolem-Anisonitrilem-MethoxybenzonitrileBenzonitrile, m-methoxy-UY5E89BBS6NSC-225049DTXSID4074695meta-methoxybenzonitrileRefChem:94632

Weitere Namen anzeigen

AKOS B0040873-methoxybenzontrile1-Methoxy-3-cyanobenzene1-Cyano-3-methoxybenzene

DTXCID4034940216-201-33-Cyanoanisole3-methoxy benzonitrilem-MethoxybenzontrileMFCD000018013-anisonitrile3-methoxybenzenecarbonitrile

Datenbank-Bezeichner

CAS: 1527-89-5
PubChem CID: 73712
DTXSID: DTXSID4074695
UNII: UY5E89BBS6
EC Number: 216-201-3
Nikkaji: J206.738B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 20 · 20-22°C
Siedepunkt: 111 · 111-112 °C13 mm Hg(lit.)
Dichte: 1.089 g/mL · 1.089 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5402(lit.)
Flammpunkt: 221 °F · 221 °F
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: Slightly soluble in water
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorles to Yellow to Orange
BRN: 1932666 · 1932666
InChI: InChI=1S/C8H7NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,1H3
InChIKey: KLXSUMLEPNAZFK-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC(OC)=C1
CAS Datenbank: 1527 · 1527-89-5(CAS DataBase Reference)
NIST chemische Informationen: m-Methoxybenzontrile(1527-89-5)
EPA chemische Informationen: 3 · Benzonitrile, 3-methoxy- (1527-89-5)

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 (87%): 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 46 reports by companies from 6 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 (87%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37-24/25
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Methoxybenzonitrile has been used in the synthesis of new organic pigments which were evaluated as the active medium of the solid-state dye laser.