Basic information
- CAS
21600-51-1- Standard SMILES
CCOC(=O)c1ccc(N=NN(C)C)cc1- InChIKey
PDOLRHLZGYQIGP-UHFFFAOYSA-N- Molecular formula
- C11H15N3O2
- Average molar mass
- 221.26 g/mol
- Monoisotopic mass
- 221.11642673
Names & identifiers
- Preferred name
- 3,3-Dimethyl-1-(4-carbethoxyphenyl)triazene
- IUPAC
- ethyl 4-(dimethylaminodiazenyl)benzoate
- English name
- 1-(4-carboxyethylphenyl)-3,3-dimethyltriazene
- Molecular formula
- C11H15N3O2
- Molecular weight
- 221.26
Names & synonyms
3,3-Dimethyl-1-(4-carbethoxyphenyl)triazene21600-51-1ethyl 4-(dimethylaminodiazenyl)benzoate1-(p-Carbethoxyphenyl)-3,3-dimethyltriazineEthyl 4-(3,3-dimethyl-1-triazenyl)benzoateethyl 4-[(1E)-3,3-dimethyltriaz-1-en-1-yl]benzoate1-(4-Carbethoxyphenyl)-3,3-dimethyltriazeneMLS000767141NSC 86445AT 2052ETHYLBENZOATE433DIMETHYLTRIAZENYL1(4-Carbethoxyphenyl)-3,3-dimethyltriazene
Show more names
1-(4-carboxyethylphenyl)-3,3-dimethyltriazene4-(3,3-Dimethyl-1-triazenyl)benzoic acid ethyl4-(3,3-Dimethyl-1-triazenyl)benzoic acid ethyl esterBenzoic acid, 4-(3,3-dimethyl-1-triazen-1-yl)-, ethyl ester
Triazene, 1-(p-ethylcarboxyphenyl)-3,3-dimethyl-1-(p-Carboxyaetylphenyl)-3,3-dimethyltriazen [German]CHEMBL1331788Benzoic acid, p-(3,3-dimethyl-1-triazeno)-, ethyl esterBENZOIC ACID, p-(3-DIMETHYLTRIAZENO)-, ETHYL ESTERDTXSID40876488Benzoic acid, 4-(3,3-dimethyl-1-triazenyl)-, ethyl esterDTXSID801384160
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 54.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 246
Experimental & physicochemical properties
LogP3.66
Solubility5.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 362.32 °C · 362.32°C (rough estimate)
- Density
- 1.1562 · 1.1562 (rough estimate)
- refractive index
- 1.493 · 1.4930 (estimate)
- pka
- 0.9 · 0.90±0.70(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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