CAS
91495-75-9 Purity
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91495-75-9 Purity
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2H-1,5-Benzodioxepin-2-carboxylicacid,3,4-dihydro-,ethyl ester
CAS
91497-22-2
Catalog Number
ACM91497222
Category
Other Products
Molecular Weight
222.24
Molecular Formula
C12H14O4
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Specification
Synonyms
ETHYL 1,5-BENZODIOXEPIN-2-CARBOXYLATE
IUPAC Name
ethyl 2H-1,5-benzodioxepine-2-carboxylate
SMILES
CCOC(=O)C1C=COC2=CC=CC=C2O1
InChI Key
QIRQHBHSBIRZOS-UHFFFAOYSA-N
Exact Mass
222.08900
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of the compound in PubChem CID 56604981?
The molecular formula is C12H14O4.
When was the compound first created in PubChem?
The compound was first created on February 23, 2012.
What is the IUPAC Name of the compound?
The IUPAC name is ethyl 3,4-dihydro-2H-1,5-benzodioxepine-4-carboxylate.
What is the InChIKey for the compound?
The InChIKey is NPNSQIUIAOONIQ-UHFFFAOYSA-N.
How many Hydrogen Bond Acceptor Count does the compound have?
The compound has 4 Hydrogen Bond Acceptor Count.
What is the Exact Mass of the compound?
The Exact Mass is 222.08920892 g/mol.
Does the compound have any Defined Atom Stereocenter Count?
No, the compound does not have any Defined Atom Stereocenter Count.
What is the Topological Polar Surface Area of the compound?
The Topological Polar Surface Area is 44.8 ?2.
How many Rotatable Bond Count does the compound have?
The compound has 3 Rotatable Bond Count.
Is the Compound Is Canonicalized in PubChem?
Yes, the Compound Is Canonicalized in PubChem.
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