CAS
936361-35-2 Purity
96%
936361-35-2 Purity
96%
![Bis(2-chloroethyl)-[4-[[4-[1-(phenylmethyl)imidazol-4-yl]phenyl]azaniumylidenemethyl]phenyl]azanium dichloride](https://resource.alfa-chemistry.com/structure/93637-72-0.gif)
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[3-(2,3-Dihydro-1,4-benzodioxin-7-yl)-1-(4-fluorophenyl)propyl]azaniumchloride
CAS
93638-03-0
Catalog Number
ACM93638030
Category
Other Products
Molecular Weight
323.79 g/mol
Molecular Formula
C17H19ClFNO2
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Specification
Synonyms
CID56690, LS-34585, 1,4-Benzodioxan-6-propylamine, alpha-(p-fluorophenyl)-, hydrochloride, 1,4-Benzodioxin-6-propanamine, 2,3-dihydro-alpha-(4-fluorophenyl)-, hydrochloride, alpha-(p-Fluorophenyl)-1,4-benzodioxan-6-propylamine hydrochloride, 2,3-Dihydro-alpha-(4-fluorophenyl)-1,4-benzodioxin-6-propanamine hydrochloride, 93638-03-0
IUPAC Name
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propyl]azanium chloride
Canonical SMILES
C1COC2=C(O1)C=CC(=C2)CCC(C3=CC=C(C=C3)F)[NH₃+].[Cl-]
InChI Key
IXKJKGBVYJVIJW-UHFFFAOYSA-N
Boiling Point
407ºC at 760 mmHg
Flash Point
199.9ºC
Exact Mass
323.10900
H-Bond Acceptor
4
H-Bond Donor
1
What is the molecular weight of the compound with the PubChem CID 131700930?
The molecular weight is 323.8 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propan-1-amine;hydrochloride.
What is the InChIKey of the compound?
The InChIKey is IXKJKGBVYJVIJW-UHFFFAOYSA-N.
How many hydrogen bond donor counts are there?
There are 2 hydrogen bond donor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 44.5 Å2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
How many rotatable bond counts are there?
There are 4 rotatable bond counts.
What is the heavy atom count of the compound?
The heavy atom count is 22.
How many covalently-bonded unit counts are there?
There are 2 covalently-bonded unit counts.
When was the compound last modified?
The compound was last modified on December 30, 2023.
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CAS
93638-02-9 Purity
96%
93638-02-9 Purity
96%
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CAS
93638-04-1 Purity
96%
93638-04-1 Purity
96%
