m-Phenylendiacetonitril

1,3-Benzenediacetonitrile

HCID 69375CAS 626-22-2

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Grundinformationen

Standard-SMILES: N#CCc1cccc(CC#N)c1
InChIKey: GRPFZJNUYXIVSL-UHFFFAOYSA-N
Summenformel: C10H8N2
Durchschnittliche Molmasse: 156,18 g/mol
Monoisotopische Masse: 156,06874826

Namen und Bezeichner

Bevorzugter Name: 1,3-Benzenediacetonitrile
IUPAC: 2-[3-(cyanomethyl)phenyl]acetonitrile
Lokaler Name: m-Phenylendiacetonitril
Englischer Name: 1,3-Phenylenediacetonitrile
Summenformel: C10H8N2
Molmasse: 156.18

Namen und Synonyme

1,3-Phenylenediacetonitrile626-22-21,3-Benzenediacetonitrilem-PhenylenediacetonitrileAcetonitrile, m-phenylenedi-BRN 3240670EINECS 210-936-3P3W7U10SP7M-PHENYLENEBISACETONITRILENSC-77095UNII-P3W7U10SP7DTXSID10211645

Weitere Namen anzeigen

M-XYLYLENE CYANIDEM-XYLYLENE DICYANIDE1,3-XylylenedicyanideM-BENZENEDIACETONITRILEm-Xylylenedicyanide,97%1,3 - Benzene dicyanidem-Xylylene dicyanide,99%M-PHENYLENDIACETONITRILE

(3-Cyanomethyl-phenyl)-acetonitrileRefChem:72419DTXCID401341361,3-Benzenediacetonitrile (9CI)3-09-00-04294 (Beilstein Handbook Reference)GRPFZJNUYXIVSL-UHFFFAOYSA-NInChI=1/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2,2'-(1,3-Phenylene)diacetonitrile

Datenbank-Bezeichner

CAS: 626-22-2
PubChem CID: 69375
DTXSID: DTXSID10211645
UNII: P3W7U10SP7
EC Number: 210-936-3
Nikkaji: J55.007H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 47,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 203

Physikochemische Eigenschaften

Schmelzpunkt: 32 · 32-35 °C (lit.)
Siedepunkt: 170 °C/25 · 170 °C/25 mmHg (lit.)
Dichte: 1.1566 · 1.1566 (rough estimate)
Brechungsindex: 1.6057 · 1.6057 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Store at room temperature
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Light yellow
Wasserlöslichkeit: insoluble
BRN: 3240670 · 3240670
InChI: 1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2
InChIKey: GRPFZJNUYXIVSL-UHFFFAOYSA-N
SMILES: N#CCc1cccc(CC#N)c1
CAS Datenbank: 626 · 626-22-2(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,3-Benzenediacetonitrile(626-22-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.

Gefahrenhinweise

Regulatory Information1,3-Phenylenediacetonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269095
RTECS-Nr.: AM1780000
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39-24/25-36
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