Completing data — usually done within a minute
Basic information
- CAS
7176-28-5- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(CCl)c([N+](=O)[O-])c1- InChIKey
PUJXVDWGOSEZMH-UHFFFAOYSA-N- Molecular formula
- C7H4ClN3O6
- Average molar mass
- 261.57 g/mol
- Monoisotopic mass
- 260.9788625
Names & identifiers
- Preferred name
- 2-(Chloromethyl)-1,3,5-trinitrobenzene
- IUPAC
- 2-(chloromethyl)-1,3,5-trinitrobenzene
Names & synonyms
2-(chloromethyl)-1,3,5-trinitrobenzene7176-28-5DTXSID90395412RefChem:253475DTXCID803462712,4,6-Trinitrobenzyl chlorideBenzene, 2-(chloromethyl)-1,3,5-trinitro-SCHEMBL11323967PUJXVDWGOSEZMH-UHFFFAOYSA-N
Database identifiers
- CAS
7176-28-5- PubChem CID
- 3714720
- DTXSID
DTXSID90395412- Nikkaji
- J1.857.062I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
Related reactions
1 records
Compound notes
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