2,2'-(5-Bromomethyl-1,3-phenylene)di(2-methylpropiononitrile)
Grundinformationen
- CAS
120511-84-4- Standard-SMILES
CC(C)(C#N)c1cc(CBr)cc(C(C)(C)C#N)c1- InChIKey
IHXHGCDOJLOZML-UHFFFAOYSA-N- Summenformel
- C15H17BrN2
- Durchschnittliche Molmasse
- 305,21 g/mol
- Monoisotopische Masse
- 304,05751
Namen und Bezeichner
- Bevorzugter Name
- 2,2'-(5-Bromomethyl-1,3-phenylene)di(2-methylpropiononitrile)
- IUPAC
- 2-[3-(bromomethyl)-5-(2-cyanopropan-2-yl)phenyl]-2-methylpropanenitrile
- Englischer Name
- 3,5-Bis(2-cyanoprop-2-yl)benzyl bromide
- Summenformel
- C15H17BrN2
- Molmasse
- 305.21
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
120511-84-4- PubChem CID
- 11522359
- DTXSID
DTXSID30468018- UNII
- OIS19A3U1G
- EC Number
- 601-717-7
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,7
- Polarare Oberfläche (TPSA)
- 47,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 357
Physikochemische Eigenschaften
- Schmelzpunkt
- 98 · 98-100°C
- Siedepunkt
- 380 · 380.0±37.0 °C(Predicted)
- Dichte
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- InChI
- InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
- InChIKey
- IHXHGCDOJLOZML-UHFFFAOYSA-N
- SMILES
- C1(C(C)(C)C#N)=CC(CBr)=CC(C(C)(C)C#N)=C1
- CAS Datenbank
- 120511 · 120511-84-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.
Warning
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (87.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (87.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 8 reports by companies.;There are 2 notifications provided by 7 of 8 reports by companies with hazard statement code(s).;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.
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