8-(o-Chlorophenylamino)theophylline

Modify Date: 2025-08-25 12:04:37

8-(o-Chlorophenylamino)theophylline structure	Common Name	8-(o-Chlorophenylamino)theophylline
	CAS Number	5429-34-5	Molecular Weight	305.72000
	Density	1.521g/cm3	Boiling Point	532.4ºC at 760 mmHg
	Molecular Formula	C₁₃H₁₂ClN₅O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	275.8ºC

Name	8-(2-chloroanilino)-1,3-dimethyl-7H-purine-2,6-dione

Density	1.521g/cm3
Boiling Point	532.4ºC at 760 mmHg
Molecular Formula	C₁₃H₁₂ClN₅O₂
Molecular Weight	305.72000
Flash Point	275.8ºC
Exact Mass	305.06800
PSA	84.71000
LogP	1.43030
Index of Refraction	1.697
InChIKey	WNYQXOIYVOXWAJ-UHFFFAOYSA-N
SMILES	Cn1c(=O)c2[nH]c(Nc3ccccc3Cl)nc2n(C)c1=O

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH5065000

CHEMICAL NAME :: Theophylline, 8-(o-chloroanilino)-

CAS REGISTRY NUMBER :: 5429-34-5

LAST UPDATED :: 197901

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C13-H12-Cl-N5-O2

MOLECULAR WEIGHT :: 305.75

WISWESSER LINE NOTATION :: T56 BM DN FNVNVJ CMR BG& F1 H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 56 mg/kg

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

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04357

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China
Product Name: 8-(o-Chlorophenylamino)theophylline
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Purity: 98.0%
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