5-Brompentannitril

5-Bromopentanenitrile

HCID 79435CAS 5414-21-1

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Grundinformationen

Standard-SMILES: N#CCCCCBr
InChIKey: NWWWGAKVHCSAEU-UHFFFAOYSA-N
Summenformel: C5H8BrN
Durchschnittliche Molmasse: 162,03 g/mol
Monoisotopische Masse: 160,98401136

Namen und Bezeichner

Bevorzugter Name: 5-Bromopentanenitrile
IUPAC: 5-bromopentanenitrile
Lokaler Name: 5-Brompentannitril
Englischer Name: 5-BROMOVALERONITRILE
Summenformel: C5H8BrN
Molmasse: 162.03

Namen und Synonyme

5-Bromovaleronitrile5-Bromopentanenitrile5414-21-1Pentanenitrile, 5-bromo-EINECS 226-505-8DTXSID60202487NSC 8032RefChem:534083DTXCID60124978226-505-8InChI=1/C5H8BrN/c6-4-2-1-3-5-7/h1-4HC5H8BrN

Weitere Namen anzeigen

BROMOVALERONITRILEeronitriL5-BroMovaleronitile4-Cyanobutyl bromide1-Cyano-4-bromobutaneBromovaleronitrile,95%

4-Bromobutyl CyanideMFCD000019765-?BromovaleronitrileB1453NSC80325bromovaleronitrile5-bromopentanonitrile5-bromo-valeronitrile

Datenbank-Bezeichner

CAS: 5414-21-1
PubChem CID: 79435
DTXSID: DTXSID60202487
EC Number: 226-505-8
Nikkaji: J111.257K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 7
Formalladung: 0
Komplexität: 71,4

Physikochemische Eigenschaften

Siedepunkt: 110 · 110-111 °C (12 mmHg)
Dichte: 1.388 g/mL · 1.388 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.478(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Light orange to Yellow
Wasserlöslichkeit: Slightly soluble in water (4.1 g/L at 25°C).
BRN: 1742080 · 1742080
InChI: InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2
InChIKey: NWWWGAKVHCSAEU-UHFFFAOYSA-N
SMILES: C(#N)CCCCBr
CAS Datenbank: 5414 · 5414-21-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (93.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information5-Bromovaleronitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (93.5%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3276 6.1/PG 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3