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CAS No.: | 26215-14-5 |
---|---|
Name: | 7-AMINO-2H-1,4-BENZOXAZIN-3(4H)-ONE |
Article Data: | 23 |
Molecular Structure: | |
Formula: | C8H8N2O2 |
Molecular Weight: | 164.164 |
Synonyms: | 7-Amino-2H-1,4-benzoxazin-3(4H)-one;7-Amino-2H-1,4-benzoxazin-3-one;7-Amino-2H-benzo[b][1,4]oxazin-3(4H)-one;7-Amino-3,4-dihydro-2H-1,4-benzoxazin-3-one; |
Density: | 1.344 g/cm3 |
Melting Point: | 215-218°C |
Boiling Point: | 434.8 °C at 760 mmHg |
Flash Point: | 216.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22-52 |
PSA: | 64.35000 |
LogP: | 1.31890 |
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The 2H-1,4-Benzoxazin-3(4H)-one,7-amino-, with the CAS registry number 26215-14-5, is also known as 7-Amino-2H-1,4-benzoxazin-3(4H)-one and 7-Amino-4H-benzo[1,4]oxazin-3-one. This chemical's molecular formula is C8H8N2O2 and molecular weight is 164.16. What's more, its IUPAC name is 7-Amino-4H-1,4-benzoxazin-3-one and its systematic name is 7-Amino-2H-1,4-benzoxazin-3(4H)-one.
Physical properties about 2H-1,4-Benzoxazin-3(4H)-one,7-amino are: (1)ACD/LogP: -0.54; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.55; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.74; (8)ACD/KOC (pH 7.4): 12.17; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 43.13 cm3; (15)Molar Volume: 122.1 cm3; (16)Polarizability: 17.1×10-24cm3; (17)Surface Tension: 56 dyne/cm; (18)Density: 1.344 g/cm3; (19)Flash Point: 216.7 °C; (20)Enthalpy of Vaporization: 69.09 kJ/mol; (21)Boiling Point: 434.8 °C at 760 mmHg; (22)Vapour Pressure: 9.23E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1Nc2c(OC1)cc(cc2)N
(2) InChI: InChI=1/C8H8N2O2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4,9H2,(H,10,11)
(3) InChIKey: RUZXDTHZHJTTRO-UHFFFAOYAT