8-Chlorotheophyline
Names
[ CAS No. ]:
85-18-7
[ Name ]:
8-Chlorotheophyline
[Synonym ]:
8-chloro-1,3-dimethyl-7H-purine-2,6-dione
8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
MFCD00005581
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-
8-Chlorotheophylline
8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
CHLORTHEOPHYLLINE
1H-Purine-2,6-dione, 8-chloro-3,9-dihydro-1,3-dimethyl-
EINECS 201-590-4
UNII-GE2UA340FM
Chemical & Physical Properties
[ Density]:
1.6±0.1 g/cm3
[ Boiling Point ]:
455.0±55.0 °C at 760 mmHg
[ Melting Point ]:
290 °C (dec.)(lit.)
[ Molecular Formula ]:
C7H7ClN4O2
[ Molecular Weight ]:
214.609
[ Flash Point ]:
229.0±31.5 °C
[ Exact Mass ]:
214.025757
[ PSA ]:
72.68000
[ LogP ]:
-0.42
[ Vapour Pressure ]:
0.0±1.1 mmHg at 25°C
[ Index of Refraction ]:
1.631
[ Storage condition ]:
Refrigerator
[ Water Solubility ]:
SLIGHTLY SOLUBLE
MSDS
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- XH5063000
- CHEMICAL NAME :
- Theophylline, 8-chloro-
- CAS REGISTRY NUMBER :
- 85-18-7
- LAST UPDATED :
- 199206
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C7-H7-Cl-N4-O2
- MOLECULAR WEIGHT :
- 214.63
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 440 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- APPNAH Acta Physiologica et Pharmacologica Neerlandica. (Amsterdam, Netherlands) V.1-15, 1950-69. For publisher information, see EJPHAZ. Volume(issue)/page/year: 2,63,1951
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 270 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
- REFERENCE :
- APPNAH Acta Physiologica et Pharmacologica Neerlandica. (Amsterdam, Netherlands) V.1-15, 1950-69. For publisher information, see EJPHAZ. Volume(issue)/page/year: 2,63,1951
Safety Information
[ Hazard Codes ]:
Xn:Harmful;
[ Risk Phrases ]:
R22;R36/37/38
[ Safety Phrases ]:
S36-S37/39-S26
[ RIDADR ]:
2811
[ WGK Germany ]:
3
[ RTECS ]:
XH5063000
[ Packaging Group ]:
III
[ Hazard Class ]:
6.1(b)
[ HS Code ]:
2933990090
Synthetic Route
Precursor & DownStream
Precursor
DownStream
Customs
[ HS Code ]: 2933990090
[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%