CAS No.6516-89-8,2,3,4,5-Tetrahydro-1H-benzo[b][1,4]diazepine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6516-89-8
Name:	2,3,4,5-Tetrahydro-1H-benzo[b][1,4]diazepine
Article Data:	2

Formula:	C₉H₁₂N₂
Molecular Weight:	148.208
Synonyms:	2, 3, 4 ,5-Tetrahydro-1H-1, 5-benzodiazepine;
EINECS:	200-258-5
Density:	1.014 g/cm³
Melting Point:	103 °C
Boiling Point:	296 °C at 760 mmHg
Flash Point:	183.3 °C
Hazard Symbols:	Xi
PSA:	24.06000
LogP:	2.19010

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Specification

The 2, 3, 4, 5-Tetrahydro-1H-benzo[b][1, 4]diazepine, with the CAS registry number 6516-89-8, is also known as 1H-1, 5-Benzodiazepine, 2, 3, 4, 5-tetrahydro-. This chemical's molecular formula is C₉H₁₂N₂ and molecular weight is 148.2. What's more, its systematic name is 2, 3, 4 ,5-Tetrahydro-1H-1, 5-benzodiazepine. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 2, 3, 4, 5-Tetrahydro-1H-benzo[b][1, 4]diazepine are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.79; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 7.87; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 6.48 Å²; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 45.12 cm³; (15)Molar Volume: 146 cm³; (16)Polarizability: 17.88×10^-24 cm³; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.014 g/cm³; (19)Flash Point: 183.3 °C; (20)Enthalpy of Vaporization: 53.57 kJ/mol; (21)Boiling Point: 296 °C at 760 mmHg; (22)Vapour Pressure: 0.00148 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c2cc1c(NCCCN1)cc2
(2) InChI: InChI=1/C9H12N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5,10-11H,3,6-7H2
(3) InChIKey: WFDUOXJKEHADRT-UHFFFAOYAP