Product

theobromine CAS 83-67-0
theobromine CAS 83-67-0

theobromine CAS 83-67-0

Name Theobromine
CAS Number 83-67-0 Molecular Weight 180.164
Density 1.6±0.1 g/cm3 Boiling Point 495.5±37.0 °C at 760 mmHg
Molecular Formula C7H8N4O2 Melting Point 345-350 °C

NameTheobromine
Synonyms83-67-0
sc15090
SC 15090
201-494-2
Santheose
Teobromin
Theobromine
Diurobromine
3,7-dimethyl-xanthin
3,7-Dimethyl-xanthine
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione
3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
3,7-Diméthyl-3,7-dihydro-1H-purine-2,6-dione
6-dione,3,7-dihydro-3,7-dimethyl-1H-Purine-2
5-26-13-00553 (Beilstein Handbook Reference)
1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
CAS83-67-0
EINECS201-494-2
InChIInChI=1/C7H10N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3,7,13H,1-2H3,(H,9,12)
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-N

Theobromine - Physico-chemical Properties

Molecular FormulaC7H8N4O2
Molar Mass180.16
Density1.50
Melting Point345-350°C
Boling Point312.97°C (rough estimate)
Flash Point290-295°C
Water Solubilityslightly soluble,
SolubilityH2O: slightly soluble
Appearancesolid
Colorwhite
Merck14,9282
BRN16464
pKa7.89(at 18℃)
Storage ConditionInert atmosphere,Room Temperature
Refractive Index1.6700 (estimate)
Physical and Chemical PropertiesWhite needle-like crystal or crystalline powder, taste bitter. The main bitter component of chocolate. The melting point is 357 °c, and sublimation occurs at 290-295 °c. Solubility is about 0.05% in water, about 0.66% in hot water, about 95% in 0.045% ethanol, soluble in alkaline solution and concentrated acid. After methylation is caffeine. Has excitatory and diuretic effect.
UseUsed as a diuretic

Theobromine - Risk and Safety

Risk CodesR22 - Harmful if swallowed
R36/37/38 - Irritating to eyes, respiratory system and skin.
R39/23/24/25 -
R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed.
R11 - Highly Flammable
Safety DescriptionS22 - Do not breathe dust.
S24/25 - Avoid contact with skin and eyes.
S36 - Wear suitable protective clothing.
S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37 - Wear suitable protective clothing and gloves.
S16 - Keep away from sources of ignition.
S7 - Keep container tightly closed.
UN IDsUN1230 - class 3 - PG 2 - Methanol, solution
WGK Germany1
RTECSXH2275000
FLUKA BRAND F CODES10-23
TSCAYes
HS Code29399990


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