Basic information
- CAS
682804-29-1- Standard SMILES
NC(CC(=O)O)c1c(Cl)ccc(Cl)c1Cl- InChIKey
KJRFQIHUVYUQRA-UHFFFAOYSA-N- Molecular formula
- C9H8Cl3NO2
- Average molar mass
- 268.5 g/mol
- Monoisotopic mass
- 266.962062
Names & identifiers
- Preferred name
- 3-Amino-3-(2,3,6-trichlorophenyl)propanoic acid
- IUPAC
- 3-amino-3-(2,3,6-trichlorophenyl)propanoic acid
- English name
- 3-Amino-3-(2,3,6-trichlorophenyl)-propionic acid
- Molecular formula
- C9H8Cl3NO2
- Molecular weight
- 268.52
Names & synonyms
682804-29-13-amino-3-(2,3,6-trichlorophenyl)propanoic acid3-AMINO-3-(2,3,6-TRICHLOROPHENYL)-PROPIONIC ACIDDTXSID00697257RARECHEM AK HW 0177Benzenepropanoic acid, β-amino-2,3,6-trichloro-
Database identifiers
- CAS
682804-29-1- PubChem CID
- 53417331
- DTXSID
DTXSID00697257
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Boiling point
- 384.2 · 384.2±42.0 °C(Predicted)
- Density
- 1.546 · 1.546±0.06 g/cm3(Predicted)
- pka
- 3.5 · 3.50±0.13(Predicted)
Chemistry & industry
Suppliers1 total
北京蓝博中兴科技有限公司010-56330744 15210344275 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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