Molecular Formula: 166.14
Formula Weight: C6H6N4O2
Inchl Key: GMSNIKWWOQHZGF-UHFFFAOYSA-N
Inchl: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

Assay	Pack	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Symbol:	GHS07
CAS:	1076-22-8
Flash_Point:	148.8ºC
Product_Name:	3-methylxanthine
Bolling_Point:	322.4ºC at 760 mmHg
FW:	166.137
Melting_Point:	>300 °C(lit.)
MF:	C6H6N4O2
Density:	1.5±0.1 g/cm3

Refractive_Index:	1.627
Vapor_Pressure:	2.23E-05mmHg at 25°C
Flash_Point:	148.8ºC
LogP:	-0.79
Bolling_Point:	322.4ºC at 760 mmHg
PSA:	83.54000
Molecular_Structure:	['1 . Molar refractive index 3822 ', '2 . Molar volume （m3/mol）1078 ', '3 . Parachor （902K）3143 ', '4 . Surface tension 720 ', '5 . Dielectric constant 无可用 ', '6 偶极距（10 -24cm 3）无可用 ', '7 . Polarizability 1515']
Computational_Chemistry:	['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :2 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :11 ', '6. TPSA 781 ', '7. Heavy Atom Count :12 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :242 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
Melting_Point:	>300 °C(lit.)
MF:	C6H6N4O2
Exact_Mass:	166.049072
FW:	166.137
Density:	1.5±0.1 g/cm3
More_Info:	['1 . Appearance 针状结晶。 ', '2 . Density（g/cm3,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）>300 ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,6mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºF）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,60ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']

Symbol:	GHS07
Risk_Statements(EU):	R22
HS_Code:	2942000000
WGK_Germany:	1
RTECS:	ZD8750000
RIDADR:	NONH for all modes of transport
Hazard_Codes:	Xn:Harmful;
Warning_Statement:	P301 + P312 + P330
Safety_Statements:	H302