6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Basic information
- CAS
312597-68-5- Standard SMILES
Cc1cc2c(cc1C)NC(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2- InChIKey
CCILKLKMVFVRRU-UHFFFAOYSA-N- Molecular formula
- C23H24ClN3O3
- Average molar mass
- 425.9 g/mol
- Monoisotopic mass
- 425.1506193
Names & identifiers
- Preferred name
- 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
- IUPAC
- 6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
- English name
- 11-(4-chloro-3-nitrophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
- Molecular formula
- C23H24ClN3O3
- Molecular weight
- 425.91
Names & synonyms
11-(4-chloro-3-nitrophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one6-(4-chloro-3-nitrophenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one11-{4-chloro-3-nitrophenyl}-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-oneOprea1_417248Oprea1_596229STK058686AKOS000659025AKOS021989738ST50252629AG-690/13704328SR-01000431669SR-01000431669-1
Show more names
1H-Dibenzo[b,e][1,4]diazepin-1-one, 11-(4-chloro-3-nitrophenyl)-2,3,4,5,10,11-hexahydro-3,3,7,8-tetramethyl-
312597-68-56-(4-chloro-3-nitro-phenyl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 746
Physicochemical properties
- Boiling point
- 583.4 · 583.4±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 4.67 · 4.67±0.60(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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Related reactions
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Compound notes
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