5878-61-5

5878-61-5 structure

Name: 1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
Chemical Name: 7-(2-Chloroethyl)theophylline
CAS Number: 5878-61-5
Molecular Formula: C₉H₁₁ClN₄O₂
Molecular Weight: 242.66200
Create Date: 2018-04-18 08:00:00
Modify Date: 2025-08-28 19:24:15

Name	7-(2-Chloroethyl)theophylline
Synonyms	MFCD00005760 EINECS 227-553-2 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione

Density	1.51g/cm3
Boiling Point	459.8ºC at 760 mmHg
Melting Point	122-127ºC
Molecular Formula	C₉H₁₁ClN₄O₂
Molecular Weight	242.66200
Flash Point	231.9ºC
Exact Mass	242.05700
PSA	61.82000
Index of Refraction	1.671

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH5090000

CHEMICAL NAME :: Theophylline, 7-(2-chloroethyl)-

CAS REGISTRY NUMBER :: 5878-61-5

BEILSTEIN REFERENCE NO. :: 0251755

LAST UPDATED :: 199612

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C9-H11-Cl-N4-O2

MOLECULAR WEIGHT :: 242.69

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 :: 374 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 281 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Bird - quail

DOSE/DURATION :: >100 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: EESADV Ecotoxicology and Environmental Safety. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1977- Volume(issue)/page/year: 6,149,1982

Hazard Codes	Xn
Risk Phrases	R22
HS Code	2933990090

58-55-9

107-06-2

~98%

5878-61-5

Literature: Kalcheva, Veneta B.; Apostolova, Tatiana M.; Anakieva, Violeta Z. Journal fuer Praktische Chemie (Leipzig), 1985 , vol. 327, # 1 p. 165 - 168

519-37-9

5878-61-5

Literature: Annali di Chimica (Rome, Italy), , vol. 46, p. 99,102,104

Precursor 3
58-55-9 107-06-2 519-37-9
DownStream 4
22247-84-3 35206-02-1 65919-56-4 62401-66-5

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%

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