Introduction：Basic information about CAS 85-18-7|8-Chlorotheophyline, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 8-Chlorotheophyline |
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| CAS Number | 85-18-7 | Molecular Weight | 214.609 |
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| Density | 1.6±0.1 g/cm3 | Boiling Point | 455.0±55.0 °C at 760 mmHg |
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| Molecular Formula | C7H7ClN4O2 | Melting Point | 290 °C (dec.)(lit.) |
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| MSDS | / | Flash Point | 229.0±31.5 °C |
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Names
| Name | 8-chlorotheophylline |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.6±0.1 g/cm3 |
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| Boiling Point | 455.0±55.0 °C at 760 mmHg |
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| Melting Point | 290 °C (dec.)(lit.) |
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| Molecular Formula | C7H7ClN4O2 |
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| Molecular Weight | 214.609 |
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| Flash Point | 229.0±31.5 °C |
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| Exact Mass | 214.025757 |
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| PSA | 72.68000 |
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| LogP | -0.42 |
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| Vapour Pressure | 0.0±1.1 mmHg at 25°C |
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| Index of Refraction | 1.631 |
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| InChIKey | RYIGNEOBDRVTHA-UHFFFAOYSA-N |
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| SMILES | Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O |
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| Storage condition | Refrigerator |
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| Water Solubility | SLIGHTLY SOLUBLE |
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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 DATAACUTE 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
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Safety Information
| Hazard Codes | Xn:Harmful; |
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| Risk Phrases | R22;R36/37/38 |
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| Safety Phrases | S36-S37/39-S26 |
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| RIDADR | 2811 |
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| WGK Germany | 3 |
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| RTECS | XH5063000 |
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| Packaging Group | III |
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| Hazard Class | 6.1(b) |
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| HS Code | 2933990090 |
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Customs
| HS Code | 2933990090 |
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| 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% |
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Synonyms
| 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 |
