83-67-0
Product Name:
Theobromine
Formula:
C7H8N4O2
Synonyms:
2,6-Dihydroxy-3,7-dimethylpurine;3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione;3,7-Dimethylxanthine;Theobromine
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Theobromine is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992) |
|---|---|
| Color/Form | Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water |
| Taste | Bitter tasting alkaloid |
| Boiling Point | Sublimes at 554-563 °F (NTP, 1992) |
| Melting Point | 675 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 64 °F (NTP, 1992) |
| Density | 1.522 g/cu cm at 20 °C; relative density: 1.522 at 20 °C |
| LogP | -0.78 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx). |
| Dissociation Constants | 9.9 |
| Collision Cross Section | 135.25 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 1910 1910 |
| Other Experimental Properties | Kb at 18 °C: 1.3X10-14; Ka 0.9X10-10 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Health Hazard GHS08 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H319:Serious eye damage/eye irritation H351:Carcinogenicity |
| Precautionary Statement Codes |
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. |
COMPUTED DESCRIPTORS
| Molecular Weight | 180.16 g/mol |
|---|---|
| XLogP3 | -0.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 180.06472551 g/mol |
| Monoisotopic Mass | 180.06472551 g/mol |
| Topological Polar Surface Area | 67.2 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 267 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Theobromine is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992)
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SPC LIFESCIENCES PVT. LTD
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