2,3-Dibromo-4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoic acid
Basic information
- CAS
196712-74-0- Standard SMILES
O=C(O)C(Br)C(Br)C(=O)Nc1cc(C(F)(F)F)ccc1Cl- InChIKey
OCEDCVMKMJHRIP-UHFFFAOYSA-N- Molecular formula
- C11H7Br2ClF3NO3
- Average molar mass
- 453.43 g/mol
- Monoisotopic mass
- 450.84333
Names & identifiers
- Preferred name
- 2,3-Dibromo-4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoic acid
- IUPAC
- 2,3-dibromo-4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoic acid
- English name
- 2'-Chloro-2,3-dibromo-5'-(trifluoromethyl)succinanilic acid
- Molecular formula
- C11H7Br2ClF3NO3
- Molecular weight
- 453.43
Names & synonyms
2,3-dibromo-4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoic acidDTXSID901141117AKOS024431861196712-74-02,3-Dibromo-4-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-4-oxobutanoic acid2'-Chloro-2,3-dibromo-5'-(trifluoromethyl)succinanilic acidButanoic acid, 2,3-dibromo-4-[[2-chloro-5-(trifluoromethyl)phenyl]amino]-4-oxo-
Database identifiers
- CAS
196712-74-0- PubChem CID
- 4138612
- DTXSID
DTXSID901141117
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 411
Physicochemical properties
- Boiling point
- 473.54 · 473.540±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.036 · 2.036±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.079 · 2.079±0.14(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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