-
Name
7-CHLORO-2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE
- EINECS
- CAS No. 107479-55-0
- Article Data2
- CAS DataBase
- Density 1.156 g/cm3
- Solubility
- Melting Point
- Formula C9H11ClN2
- Boiling Point 309.944 °C at 760 mmHg
- Molecular Weight 182.653
- Flash Point 141.25 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 8-Chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;8-Chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine;Benzo[e][1,4]diazepine;
- PSA 24.06000
- LogP 2.32190
8-Chloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine Specification
The 1H-1,4-Benzodiazepine,8-chloro-2,3,4,5-tetrahydro-, with the CAS registry number 107479-55-0, is also known as 6-Methoxy-9H-purine. This chemical's molecular formula is C9H11ClN2 and molecular weight is 182.65. What's more, its systematic name is 8-Chloro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine.
Physical properties of 1H-1,4-Benzodiazepine,8-chloro-2,3,4,5-tetrahydro- are: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 26; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 24.06 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 50.018 cm3; (15)Molar Volume: 158.018 cm3; (16)Surface Tension: 39.043 dyne/cm; (17)Density: 1.156 g/cm3; (18)Flash Point: 141.25 °C; (19)Enthalpy of Vaporization: 55.074 kJ/mol; (20)Boiling Point: 309.944 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CNC2=C(CN1)C=CC(=C2)Cl
(2)InChI: InChI=1S/C9H11ClN2/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11-12H,3-4,6H2
(3)InChIKey: PDJZJYRZZSOTMF-UHFFFAOYSA-N
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