9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
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Basic information
- CAS
1267897-75-5- Standard SMILES
Brc1cccc2c1NCCNC2- InChIKey
MIBZMYAECHYSKA-UHFFFAOYSA-N- Molecular formula
- C9H11BrN2
- Average molar mass
- 227.1 g/mol
- Monoisotopic mass
- 226.01056
Names & identifiers
- Preferred name
- 9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
- IUPAC
- 9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
- English name
- 9-broMo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
- Molecular formula
- C9H11BrN2
- Molecular weight
- 227.1
Names & synonyms
9-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine1267897-75-5EN300-1198069-bromo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine1H-1,4-Benzodiazepine, 9-bromo-2,3,4,5-tetrahydro-
Database identifiers
- CAS
1267897-75-5- PubChem CID
- 82242556
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 24.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 151
Physicochemical properties
- Boiling point
- 336.4 · 336.4±42.0 °C(Predicted)
- Density
- 1.399 · 1.399±0.06 g/cm3(Predicted)
- pka
- 8.63 · 8.63±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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