2,4,5,6-Tetrachloro-1,3-benzenedimethanamine
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Basic information
- CAS
16969-06-5- Standard SMILES
NCc1c(Cl)c(Cl)c(Cl)c(CN)c1Cl- InChIKey
DVUBTXDOKVCRID-UHFFFAOYSA-N- Molecular formula
- C8H8Cl4N2
- Average molar mass
- 274 g/mol
- Monoisotopic mass
- 271.944159
Names & identifiers
- Preferred name
- 2,4,5,6-Tetrachloro-1,3-benzenedimethanamine
- IUPAC
- [3-(aminomethyl)-2,4,5,6-tetrachlorophenyl]methanamine
- English name
- 2,4,5,6-tetrachloro-m-xylene-alpha,alpha'-diamine
- Molecular formula
- C8H8Cl4N2
- Molecular weight
- 273.97
Names & synonyms
16969-06-52,4,5,6-Tetrachloro-m-xylene-alpha,alpha'-diaminem-Xylene-alpha,alpha'-diamine, 2,4,5,6-tetrachloro-EINECS 241-044-22,4,5,6-Tetrachloro-m-xylenediamineNSC 100731BRN 2374784TB4Q2J734XNSC-100731DTXSID801687382,4,5,6-Tetrachloro-1,3-benzenedimethanamineRefChem:197349
Show more names
1,3-Bis(aminomethyl)-2,4,5,6-tetrachlorobenzene1, 3-Benzenedimethanamine, 2,4,5,6-tetrachloro-
DTXCID0091229(Perchloro-1,3-phenylene)dimethanamine[3-(aminomethyl)-2,4,5,6-tetrachlorophenyl]methanamine1,3-Benzenedimethanamine, 2,4,5,6-tetrachloro-1-[3-(AMINOMETHYL)-2,4,5,6-TETRACHLOROPHENYL]METHANAMINE1, 2,4,5,6-tetrachloro-NSC100731UNII-TB4Q2J734X
Database identifiers
- CAS
16969-06-5- PubChem CID
- 86889
- DTXSID
DTXSID80168738- UNII
- TB4Q2J734X
- EC Number
- 241-044-2
- Nikkaji
- J107.270F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 125 · 125-130 °C(Solv: benzene (71-43-2))
- Boiling point
- 369.1 · 369.1±37.0 °C(Predicted)
- Density
- 1.546 · 1.546±0.06 g/cm3(Predicted)
- pka
- 7.79 · 7.79±0.10(Predicted)
- FDA UNII
- 4 Q2J734X · TB4Q2J734X
Chemistry & industry
Applications
Uses2,4,5,6-Tetrachloro-m-xylylenediamine (CAS# 16969-06-5) can be used to modulate autoimmunity.
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Related reactions
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Compound notes
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