5-(Chloromethyl)-6-propyl-1,3-benzodioxole

HCID 74739

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Basic information

CAS: 1938-32-5
Standard SMILES: CCCc1cc2c(cc1CCl)OCO2
InChIKey: HERYYLFZPLNJDW-UHFFFAOYSA-N
Molecular formula: C11H13ClO2
Average molar mass: 212.67 g/mol
Monoisotopic mass: 212.06040734

Overview

structure given in first source

Names & identifiers

Preferred name: 5-(Chloromethyl)-6-propyl-1,3-benzodioxole
IUPAC: 5-(chloromethyl)-6-propyl-1,3-benzodioxole
English name: 3,4-Methylenedioxybenzyl chloride
Molecular formula: C11H13ClO2
Molecular weight: 212.67

Names & synonyms

1938-32-55-(Chloromethyl)-6-propyl-1,3-benzodioxole5-Chloromethyl-6-propyl-1,3-benzodioxoleChloromethyldihydrosafrole1,3-Benzodioxole, 5-(chloromethyl)-6-propyl-KK69BL3V3GDTXSID8062070CMDHSRefChem:102388DTXCID9036064217-715-03,4-Methylenedioxy-6-propyl-alpha-chlorotoluene

Show more names

TIMTEC-BB SBB0055881,3-BENZODIOXOLE, 5-(CHLOROMETHYL)-5-(chloromethyl)-6-propyl-3-benzodioxole

5-(Chloromethyl)-6-propylbenzo[d][1,3]dioxoleAI3-16019SCHEMBL91481305-(CHLOROMETHYL)-6-PROPYL-2H-1,3-BENZODIOXOLEEINECS 217-715-06-propyl-5-chloromethyl-1,3-benzodioxoleNS00026313Toluene, alpha-chloro-4,5-(methylenedioxy)-2-propyl-

Database identifiers

CAS: 1938-32-5
PubChem CID: 74739
DTXSID: DTXSID8062070
UNII: KK69BL3V3G
EC Number: 217-715-0
Nikkaji: J25.380D

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 186

Physicochemical properties

Boiling point: 97 °C · 97 °C
Density: 1 · 1+-.0.06 g/cm3(Predicted)
FDA UNII: 69 BL3V3G · KK69BL3V3G
EPA Substance Registry System: 1 · 1,3-Benzodioxole, 5-(chloromethyl)-6-propyl- (1938-32-5)
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzodioxole, 5-(chloromethyl)-6-propyl-: INACTIVE

Applications · 1 item

Uses5-(Chloromethyl)-6-propylbenzo[d][1,3]dioxole is an intermediate for the synthesis of Piperonyl Butoxide-d9 (P490202), which is a deuterated analog of Piperonyl Butoxide an Insecticide synergist, especially for pyrethroids and rotenone. Also used in Cannabis testing.