Theobromine

Catalog No: FT-0660435

CAS No: 83-67-0

Chemical Name: Theobromine
Molecular Formula: C7H8N4O2
Molecular Weight: 180.16
InChI Key: YAPQBXQYLJRXSA-UHFFFAOYSA-N
InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

Product pricing and availability information
Assay	Pack Size	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Symbol:	GHS02, GHS06, GHS08
CAS:	83-67-0
Flash_Point:	253.5±26.5 °C
Product_Name:	Theobromine
Bolling_Point:	495.5±37.0 °C at 760 mmHg
FW:	180.164
Melting_Point:	345-350 °C
MF:	C7H8N4O2
Density:	1.6±0.1 g/cm3

Refractive_Index:	1.737
Vapor_Pressure:	0.0±1.3 mmHg at 25°C
Flash_Point:	253.5±26.5 °C
LogP:	-2.08
Bolling_Point:	495.5±37.0 °C at 760 mmHg
Water_Solubility:	slightly soluble,
PSA:	72.68000
Molecular_Structure:	['1 . Molar refractive index 4505 ', '2 . Molar volume 1120 ', '3 . Parachor （902K）3190 ', '4 . Surface tension 657 ', '5 . Polarizability 1786']
Computational_Chemistry:	['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :0 ', '5. Isotope Atom Count :3 ', '6. TPSA 672 ', '7. Heavy Atom Count :13 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :267 ', '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:	345-350 °C
MF:	C7H8N4O2
Exact_Mass:	180.064728
FW:	180.164
Density:	1.6±0.1 g/cm3
More_Info:	['1 . Appearance White 单斜针状结晶性粉末。 ', '2 . Density（g/mL,25/4℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）357℃ ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC,52kPa）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,25ºC）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 1g Product Soluble in 约2000ml冷Water 150ml沸Water 2220ml Ethanol ，Soluble in 氢氧化碱溶液浓酸and 20%磷酸三钠Water 溶液，几乎Insoluble in 苯 Ethyl ether 氯仿and 四氯化碳。']

Symbol:	GHS02, GHS06, GHS08
RIDADR:	UN1230 - class 3 - PG 2 - Methanol, solution
HS_Code:	2933990090
Risk_Statements(EU):	R22
WGK_Germany:	1
Personal_Protective_Equipment:	dust mask type N95 (US);Eyeshields;Gloves
RTECS:	XH2275000
Hazard_Codes:	Xn:Harmful;
Warning_Statement:	P210-P260-P280-P301 + P310-P311
Safety_Statements:	H225-H301 + H311 + H331-H370