1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)-

Modify Date: 2025-09-12 10:28:40

1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)- Structure
1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)- structure
Common Name 1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)-
CAS Number 86617-08-5 Molecular Weight 324.77900
Density 1.353g/cm3 Boiling Point 455ºC at 760 mmHg
Molecular Formula C15H13ClO4S Melting Point N/A
MSDS N/A Flash Point 229ºC

 Names

Name methyl (2S,4R)-6-chloro-4-methyl-4-thiophen-2-yl-1,3-benzodioxine-2-carboxylate

 Chemical & Physical Properties

Density 1.353g/cm3
Boiling Point 455ºC at 760 mmHg
Molecular Formula C15H13ClO4S
Molecular Weight 324.77900
Flash Point 229ºC
Exact Mass 324.02200
PSA 73.00000
LogP 3.57310
Index of Refraction 1.583
InChIKey CRKPBIGCTXSLCR-LSDHHAIUSA-N
SMILES COC(=O)C1Oc2ccc(Cl)cc2C(C)(c2cccs2)O1

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DF3509700
CHEMICAL NAME :
1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, methyl ester, (E)-
CAS REGISTRY NUMBER :
86617-08-5
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C15-H13-Cl-O4-S
MOLECULAR WEIGHT :
324.79

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 18,67,1983

 Synthetic Route

~%

1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)- Structure

1,3-Benzodioxan...

CAS#:86617-08-5

Literature: Humbert; Dagnaux; Cohen; et al. European Journal of Medicinal Chemistry, 1983 , vol. 18, # 1 p. 67 - 78

~%

1,3-Benzodioxan-2-carboxylic acid, 6-chloro-4-methyl-4-(2-thienyl)-, m ethyl ester, (E)- Structure

1,3-Benzodioxan...

CAS#:86617-08-5

Literature: Humbert; Dagnaux; Cohen; et al. European Journal of Medicinal Chemistry, 1983 , vol. 18, # 1 p. 67 - 78
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