4-Methoxyphenylacetonitril

Benzeneacetonitrile, 4-methoxy-

HCID 66031CAS 104-47-2

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Grundinformationen

Standard-SMILES: COc1ccc(CC#N)cc1
InChIKey: PACGLQCRGWFBJH-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Namen und Bezeichner

Bevorzugter Name: Benzeneacetonitrile, 4-methoxy-
IUPAC: 2-(4-methoxyphenyl)acetonitrile
Lokaler Name: 4-Methoxyphenylacetonitril
Englischer Name: 4-Methoxybenzyl cyanide
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

4-Methoxyphenylacetonitrile104-47-2(4-methoxyphenyl)acetonitrilep-MethoxyphenylacetonitrileBenzeneacetonitrile, 4-methoxy-p-Methoxybenzyl cyanideAnisylacetonitrilep-MethoxybenzeneacetonitrileAcetonitrile, (p-methoxyphenyl)-NSC 96EINECS 203-206-0BRN 0509162

Weitere Namen anzeigen

4-MethoxyphenylPARA METHOXY PHENYL ACETONITRILEP-ANISYL CYANIDEPAI 106JACS-104-47-2ANISYL CYANIDE

DTXSID00515264-10-00-00555 (Beilstein Handbook Reference)RefChem:562967DTXCID1030076203-206-02-(4-methoxyphenyl)acetonitrile4-Methoxybenzyl cyanide4-Anisyl cyanide

Datenbank-Bezeichner

CAS: 104-47-2
PubChem CID: 66031
DTXSID: DTXSID0051526
ChEMBL: CHEMBL2228958
UNII: 34M6VU8U7X
EC Number: 203-206-0
Nikkaji: J31.174J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 150

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient

LogP1.7

Collision Cross Section127.3 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0051526]

Physikochemische Eigenschaften

Schmelzpunkt: 8 °C · 8 °C
Siedepunkt: 286 · 286-287 °C (lit.)
Dichte: 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.531(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 0.01 g/l · 0.01g/l
Aggregatzustand: Liquid
Wichte: 1.085 · 1.085
Farbe: Clear colorless to slightly yellow
PH: 4.5 · 4.5 (100g/l, H2O, 20℃)suspension
Explosionsgrenze: 1.2 · 1.2-9.4%(V)
BRN: 509162 · 509162
InChI: 1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey: PACGLQCRGWFBJH-UHFFFAOYSA-N
SMILES: COc1ccc(CC#N)cc1
CAS Datenbank: 104 · 104-47-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzeneacetonitrile, 4-methoxy-(104-47-2)
EPA chemische Informationen: 4 · Benzeneacetonitrile, 4-methoxy- (104-47-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Danger

H301 (98%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzeneacetonitrile, 4-methoxy-

(4-Methoxyphenyl) acetonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (98%)

Sicherheitsdaten

F: 8
wgk: 3
tsca: TSCA listed
ridadr: UN 3276 6.1/PG 3
hs_code: 29269095
RTECS-Nr.: AM0810000
risk_code: 20/21/22-36/37/38-52/53-25
hazard_code: Xn,T,Xi
safety_code: 26-37/39-36/37-61-45-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3