Name: 6-BROMO-[1,8]NAPHTHYRIDIN-2-OL
SKU: 72754-05-3

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Basic Information

Molecular Structure:
CAS No.:	72754-05-3
Name:	6-BROMO-[1,8]NAPHTHYRIDIN-2-OL
Article Data:	2

Formula:	C₈H₅BrN₂O
Molecular Weight:	225.044
Synonyms:	6-bromo-1H-1,8-naphthyridin-2-one;1,8-naphthyridin-2-ol, 6-bromo-;6-Bromo-1,8-naphthyridin-2-ol;
Density:	1.711 g/cm³
Melting Point:	>300℃
Boiling Point:	415.941 °C at 760 mmHg
Flash Point:	205.354 °C
Solubility:	Insoluble in water.
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38-22-41-37/38
Safety:	22-26-36/37/39-39
PSA:	46.01000
LogP:	2.09790

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Specification

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