(3,4-Difluorphenyl)acetonitril

(3,4-Difluorophenyl)acetonitrile

HCID 69572

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Grundinformationen

CAS: 658-99-1
Standard-SMILES: N#CCc1ccc(F)c(F)c1
InChIKey: GNPYERUNJMDEFQ-UHFFFAOYSA-N
Summenformel: C8H5F2N
Durchschnittliche Molmasse: 153,13 g/mol
Monoisotopische Masse: 153,03900549

Namen und Bezeichner

Bevorzugter Name: (3,4-Difluorophenyl)acetonitrile
IUPAC: 2-(3,4-difluorophenyl)acetonitrile
Lokaler Name: (3,4-Difluorphenyl)acetonitril
Englischer Name: 3,4-Difluorophenylacetonitrile
Summenformel: C8H5F2N
Molmasse: 153.13

Namen und Synonyme

658-99-1(3,4-Difluorophenyl)acetonitrileEINECS 211-528-8DTXSID10215986RefChem:399293DTXCID40138477211-528-83,4-Difluorophenylacetonitrile2-(3,4-difluorophenyl)acetonitrile3,4-Difluorobenzyl cyanideBenzeneacetonitrile, 3,4-difluoro-MFCD00009974

Weitere Namen anzeigen

3,4-DifluorobenzTIMTEC-BB SBB0066303,4-Difluorophenylac3,4-Difluorobenzeneacetonitrile3,4-Difluorophenylacetonitrile98%3,4-Difluorophenylacetonitrile,97%3,4-Difluorophenylacetonitrile 98%

SCHEMBL4353763,4-difluorophenyl acetonitrile2-(3,4-difluorophenyl)ethanenitrileDTXSID102(3,4-difluoro-phenyl)-acetonitrileSBB0066303,4-Difluorophenylacetonitrile, 98%AKOS005207087

Datenbank-Bezeichner

CAS: 658-99-1
PubChem CID: 69572
DTXSID: DTXSID10215986
EC Number: 211-528-8
Nikkaji: J205.955J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Siedepunkt: 111 °C · 111°C 13mm
Dichte: 1.244 g/mL · 1.244 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.4844(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: liquid
Farbe: Clear, dark yellow
Wichte: 1.244 · 1.244
BRN: 2575714 · 2575714
InChI: 1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey: GNPYERUNJMDEFQ-UHFFFAOYSA-N
SMILES: Fc1ccc(CC#N)cc1F
CAS Datenbank: 658 · 658-99-1(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 (100%): 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 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 26-36-36/37
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