-
Name
7-BROMO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE
- EINECS
- CAS No. 195986-87-9
- Article Data4
- CAS DataBase
- Density 1.399 g/cm3
- Solubility
- Melting Point
- Formula C9H11BrN2
- Boiling Point 339.219 °C at 760 mmHg
- Molecular Weight 227.104
- Flash Point 158.954 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 7-Bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;
- PSA 24.06000
- LogP 2.43100
1H-1,4-Benzodiazepine,7-bromo-2,3,4,5-tetrahydro- Specification
The 1H-1,4-Benzodiazepine,7-bromo-2,3,4,5-tetrahydro-, with the CAS registry number 195986-87-9, is also known as 10-Bromo-3,6-diazabicyclo[5.4.0]undeca-8,10,12-triene. This chemical's molecular formula is C9H11BrN2 and molecular weight is 227.10104. Its IUPAC name is called 7-bromo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.
Physical properties of 1H-1,4-Benzodiazepine,7-bromo-2,3,4,5-tetrahydro-: (1)ACD/LogP: 1.78; (2)ACD/LogD (pH 5.5): -1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 34; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)Index of Refraction: 1.565; (11)Molar Refractivity: 52.814 cm3; (12)Molar Volume: 162.252 cm3; (13)Surface Tension: 40.623 dyne/cm; (14)Density: 1.4 g/cm3; (15)Flash Point: 158.954 °C; (16)Enthalpy of Vaporization: 58.265 kJ/mol; (17)Boiling Point: 339.219 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 7-bromo-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione. This reaction will need reagent LiAlH4 and solvent tetrahydrofuran. The reaction time is 20 hours. The yield is about 41%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CNC2=C(CN1)C=C(C=C2)Br
(2)InChI: InChI=1S/C9H11BrN2/c10-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-2,5,11-12H,3-4,6H2
(3)InChIKey: DAONFGRTRQNHRV-UHFFFAOYSA-N
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