Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
6-Bromo-1,8-naphthyridin-2(1H)-one |
EINECS | N/A |
CAS No. | 72754-05-3 | Density | 1.711 g/cm3 |
PSA | 46.01000 | LogP | 2.09790 |
Solubility | Insoluble in water. | Melting Point |
>300℃ |
Formula | C8H5BrN2O | Boiling Point | 415.941 °C at 760 mmHg |
Molecular Weight | 225.044 | Flash Point | 205.354 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 22-26-36/37/39-39 | Risk Codes | 20/21/22-36/37/38-22-41-37/38 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
6-bromo-1H-1,8-naphthyridin-2-one;1,8-naphthyridin-2-ol, 6-bromo-;6-Bromo-1,8-naphthyridin-2-ol; |
Article Data | 2 |
The 6-Bromo-1,8-naphthyridin-2(1H)-one, with the CAS registry number 72754-05-3, has the systematic name and IUPAC name of 6-bromo-1H-1,8-naphthyridin-2-one. It is a kind of irritant chemical, and the molecular formula of the chemical is C8H5BrN2O.
The characteristics of 6-Bromo-1,8-naphthyridin-2(1H)-one are as followings: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.281; (4)ACD/LogD (pH 7.4): 1.279; (5)ACD/BCF (pH 5.5): 5.536; (6)ACD/BCF (pH 7.4): 5.52; (7)ACD/KOC (pH 5.5): 118.465; (8)ACD/KOC (pH 7.4): 118.124; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.99 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 47.291 cm3; (15)Molar Volume: 131.495 cm3; (16)Polarizability: 18.748×10-24cm3; (17)Surface Tension: 56.278 dyne/cm; (18)Density: 1.711 g/cm3; (19)Flash Point: 205.354 °C; (20)Enthalpy of Vaporization: 66.91 kJ/mol; (21)Boiling Point: 415.941 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(=O)[nH]c2c1cc(cn2)Br
(2)InChI: InChI=1/C8H5BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h1-4H,(H,10,11,12)
(3)InChIKey: BCEWGGGNOQNYKK-UHFFFAOYAK