2-(4-(tert-Butyl)phenyl)-1H-benzo[d]imidazole-6-carboxylic acid
Basic information
- CAS
104249-88-9- Standard SMILES
CC(C)(C)c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1- InChIKey
RJNORCOINJYWSD-UHFFFAOYSA-N- Molecular formula
- C18H18N2O2
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 294.13682782
Names & identifiers
- Preferred name
- 2-(4-(tert-Butyl)phenyl)-1H-benzo[d]imidazole-6-carboxylic acid
- IUPAC
- 2-(4-tert-butylphenyl)-3H-benzimidazole-5-carboxylic acid
- English name
- 2-(4-tert-Butyl-phenyl)-1H-benzimidazole-5-carboxylic acid
- Molecular formula
- C18H18N2O2
- Molecular weight
- 294.35
Names & synonyms
104249-88-92-(4-(tert-Butyl)phenyl)-1H-benzo[d]imidazole-6-carboxylic acid2-(4-tert-butylphenyl)-3H-benzimidazole-5-carboxylic acidSCHEMBL3168287SCHEMBL9130957SCHEMBL31027943DTXSID10545497AKOS025136601AKOS0251486002-(4-tert-butylphenyl)-1H-benzimidazole-5-carboxylic acid2-(4-tert-Butylphenyl)-1H-benzimidazole-6-carboxylic acid2-(4-(tert-Butyl)phenyl)-1H-benzo[d]imidazole-6-carboxylicacid
Show more names
2-(4-tert-Butyl-phenyl)-1H-benzimidazole-5-carboxylic acid2-(4-tert-Butyl-phenyl)-3H-benzoimidazole-5-carboxylic acid1H-Benzimidazole-6-carboxylic acid, 2-[4-(1,1-dimethylethyl)phenyl]-
2-(4-tert-Butylphenyl)-1H-1,3-benzimidazole-6-carboxylic acid
Database identifiers
- CAS
104249-88-9- PubChem CID
- 13633607
- DTXSID
DTXSID10545497
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 410
Physicochemical properties
- Boiling point
- 521.2 · 521.2±52.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- pka
- 3.07 · 3.07±0.30(Predicted)
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Compound notes
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