2,2'-(1,3-Phenylene)bis(1H-benzimidazole)
Basic information
- CAS
29914-81-6- Standard SMILES
c1cc(-c2nc3ccccc3[nH]2)cc(-c2nc3ccccc3[nH]2)c1- InChIKey
DNYDWFIQGPJANT-UHFFFAOYSA-N- Molecular formula
- C20H14N4
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.12184646
Names & identifiers
- Preferred name
- 2,2'-(1,3-Phenylene)bis(1H-benzimidazole)
- IUPAC
- 2-[3-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
- English name
- 1，3-bits（2-benzimidazolyl)benzene
- Molecular formula
- C20H14N4
- Molecular weight
- 310.35
Names & synonyms
29914-81-62,2'-(1,3-phenylene)bis(1h-benzimidazole)DTXSID10299862RefChem:1058848DTXCID502509971,3-Bis(1H-benzo[d]imidazol-2-yl)benzene1,3-bits(2-benzimidazolyl)benzene1,3-BIS(2-BENZIMIDAZOLYL)BENZENE1,3-Di(1H-benzo[d]imidazol-2-yl)benzene2-[3-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole1,3-Bis-(2-benzimidazolyl)benzeneMFCD00623252
Show more names
DK76451,3-bis(2-benzimidazyl)benzene1,3-Bis(1H-benzo[d]imidazol-2-yl)1，3-bits（2-benzimidazolyl)benzene1,3-bis(2-benzenebenzoimidazoleyl)benzene1H-Benzimidazole, 2,2'-(1,3-phenylene)bis-
2-[3-(1H-1,3-benzodiazol-2-yl)phenyl]-1H-1,3-benzodiazole2,2'-(1,3-PHENYLENE)BIS-1H-BENZIMIDAZOLE13-bits2-benzimidazolyl)benzeneNSC1333571,3-bis(benzimidazolyl)benzeneorb3213165SCHEMBL3417301CHEMBL3793039
Database identifiers
- CAS
29914-81-6- PubChem CID
- 280940
- DTXSID
DTXSID10299862- ChEMBL
CHEMBL3793039- Nikkaji
- J1.167.301E
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 57.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Melting point
- 310 °C · 310 °C (decomp)
- Boiling point
- 633.3 · 633.3±65.0 °C(Predicted)
- Density
- 1.341 · 1.341±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.98 · 10.98±0.10(Predicted)
- InChI
- InChI=1S/C20H14N4/c1-2-9-16-15(8-1)21-19(22-16)13-6-5-7-14(12-13)20-23-17-10-3-4-11-18(17)24-20/h1-12H,(H,21,22)(H,23,24)
- InChIKey
- DNYDWFIQGPJANT-UHFFFAOYSA-N
- SMILES
- C1(C2NC3=CC=CC=C3N=2)=CC=CC(C2NC3=CC=CC=C3N=2)=C1
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses1，3-Bits（2-benzimidazolyl)benzene is used as a ligand in the synthesis of MOF materials, such as: Cu2[bbimb]; JLU-Liu23; JXUST-1.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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