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17617-60-6

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Basic Information
CAS No.: 17617-60-6
Name: 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy-2H-1,4-benzodiazepin-2-one
Article Data: 2
Molecular Structure:
Molecular Structure of 17617-60-6 (7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy-2H-1,4-benzodiazepin-2-one)
Formula: C15H10 Cl F N2 O2
Molecular Weight: 304.708
Synonyms: 2H-1,4-Benzodiazepin-2-one,7-chloro-5-(o-fluorophenyl)-1,3-dihydro-3-hydroxy- (8CI);7-Chloro-1,3-dihydro-3-hydroxy-5-(2'-fluorophenyl)-2H-1,4-benzodiazepine-2-one;7-Chloro-5-(2-fluorophenyl)-3-hydroxyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one;7-Chloro-5-(2'-fluorophenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-one;CM 40095; N-1-Desalkyl-3-hydroxyflurazepam; N-Desalkyl-3-hydroxyflurazepam; Ox164F; Ro 7-5205
Density: 1.48g/cm3
Boiling Point: 507.1°Cat760mmHg
Flash Point: 260.5°C
PSA: 61.69000
LogP: 2.16060
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Chemistry

Molecule structure of 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy-2H-1,4-benzodiazepin-2-one (CAS NO.17617-60-6):

IUPAC Name: 7-Chloro-5-(2-fluorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
Molecular Weight: 304.703503 [g/mol]
Molecular Formula: C15H10ClFN2O2
Index of Refraction: 1.668
Molar Refractivity: 76.3 cm3
Molar Volume: 204.7 cm3
Polarizability: 30.25×10-24 cm3
Surface Tension: 51.6 dyne/cm
Density: 1.48 g/cm3
Flash Point: 260.5 °C
Enthalpy of Vaporization: 81.83 kJ/mol
Boiling Point: 507.1 °C at 760 mmHg
Vapour Pressure: 4.18E-11 mmHg at 25 °C 
XLogP3: 1.9
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Tautomer Count: 27
Exact Mass: 304.041483
MonoIsotopic Mass: 304.041483
Topological Polar Surface Area: 61.7
Heavy Atom Count: 21
Complexity: 445
Canonical SMILES: C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)F
InChI: InChI=1S/C15H10ClFN2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
InChIKey of 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy-2H-1,4-benzodiazepin-2-one (CAS NO.17617-60-6): FERBACJQVQVCKH-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 774mg/kg (774mg/kg)   Pharmacology: International Journal of Experimental and Clinical Pharmacology. Vol. 12, Pg. 74, 1974.

Specification

 7-Chloro-5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy-2H-1,4-benzodiazepin-2-one (CAS NO.17617-60-6) is also named as 7-Chloro-5-(2-fluorophenyl)-3-hydroxy-1,3-dihydro-2H-1,4-benzodiazepin-2-one ; 3-Hydroxy-N-desalkyl-2-oxoquazepam ; 1,3-Dihydro-7-chloro-5-(o-fluorophenyl)-3-hydroxy-2H-1,4-benzodiazepin-2-one ; 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-(o-fluorophenyl)-3-hydroxy- ; 2H-1,4-Benzodiazepin-2-one, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-3-hydroxy- (9CI) .