5-Bromovaleronitrile - CAS 5414-21-1
Catalog: |
BB028521 |
Product Name: |
5-Bromovaleronitrile |
CAS: |
5414-21-1 |
Synonyms: |
5-bromopentanenitrile |
IUPAC Name: | 5-bromopentanenitrile |
Description: | 5-Bromovaleronitrile (CAS# 5414-21-1) is a reagent used in the synthesis of cannabinoid 2 (CBD2) agonists in the potential treatment of multiple sclerosis. |
Molecular Weight: | 162.03 |
Molecular Formula: | C5H8BrN |
Canonical SMILES: | C(CCBr)CC#N |
InChI: | InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2 |
InChI Key: | NWWWGAKVHCSAEU-UHFFFAOYSA-N |
Boiling Point: | 110-111 ℃ (12 torr) |
Density: | 1.388 g/cm3 |
Appearance: | Liquid |
MDL: | MFCD00001976 |
LogP: | 2.07518 |
GHS Hazard Statement: | H302 (95.56%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22090975 | 20110801 | 3,3'-Di-n-propyl-1,1'-[p-phenyl-enebis(methyl-ene)]diimidazolium dibromide | Acta crystallographica. Section E, Structure reports online |
Complexity: | 71.4 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 160.98401 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 160.98401 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 23.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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