Theobromine

Melting point :345-350 °C
Boiling point :312.97°C (rough estimate)
Density :1.50
refractive index :1.6700 (estimate)
FEMA :3591 | THEOBROMINE
Flash point :290-295°C
storage temp. :Inert atmosphere,Room Temperature
solubility :H₂O: slightly soluble
form :solid
pka :7.89(at 18℃)
color :white
Odor :odorless
Water Solubility :slightly soluble, <0.1 g/100 mL at 18 ºC
Sublimation :290-295 ºC
Merck :14,9282
BRN :16464
Henry's Law Constant :6.2×10⁵ mol/(m³Pa) at 25℃, HSDB (2015)
Major Application :clinical testing
Cosmetics Ingredients Functions :SKIN CONDITIONING
FRAGRANCE 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)
InChIKey :YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES :[n]1(c2nc[n](c2[c]([nH][c]1=O)=O)C)C
LogP :-0.78
CAS DataBase Reference :83-67-0(CAS DataBase Reference)
IARC :3 (Vol. 51) 1991
NIST Chemistry Reference :1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-(83-67-0)
EPA Substance Registry System :Theobromine (83-67-0)

Symbol(GHS):
Signal word:	Warning
Hazard statements:	Code Hazard statements Hazard class Category Signal word Pictogram P-Codes H302 Harmful if swallowed Acute toxicity,oral Category 4 Warning P264, P270, P301+P312, P330, P501 H319 Causes serious eye irritation Serious eye damage/eye irritation Category 2A Warning P264, P280, P305+P351+P338,P337+P313P H351 Suspected of causing cancer Carcinogenicity Category 2 Warning P201, P202, P281, P308+P313, P405,P501
Precautionary statements:	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P264 Wash hands thoroughly after handling. P264 Wash skin thouroughly after handling. P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P308+P313 IF exposed or concerned: Get medical advice/attention.