Basic information
- CAS
881469-10-9- Standard SMILES
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1- InChIKey
QQGSFFNGRKJTLI-UVHMKAGCSA-N- Molecular formula
- C23H17BrClN3O4
- Average molar mass
- 514.8 g/mol
- Monoisotopic mass
- 513.0091
Names & identifiers
- Preferred name
- 3-(2-(((3-Bromobenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate
- IUPAC
- [3-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
- English name
- 3-(2-(((3-Bromobenzoyl)amino)acetyl)carbohydrazonoyl)phenyl 4-chlorobenzoate
- Molecular formula
- C23H17BrClN3O4
- Molecular weight
- 514.76
Names & synonyms
AKOS0244115513-(2-(((3-BROMOBENZOYL)AMINO)ACETYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATEBenzoic acid, 4-chloro-, 3-[[2-[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl ester
Database identifiers
- CAS
881469-10-9- PubChem CID
- 9689612
- EC Number
- 131-243-1
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 684
Physicochemical properties
- Density
- 1.465 · 1.465±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.039 · 12.039±0.46(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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