3,4-Dihydro-2H-benzo[b]oxepin-5-one

Catalog Number

ACMA00002076

Category

Ethers

Molecular Weight

162.19

Molecular Formula

C₁₀H₉NO₄

MSDS COA Spec Sheet

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Specification

Hazard Statements

H302

RIDADR

NONH for all modes of transport

Symbol

GHS07

What is the chemical formula of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The chemical formula is C10H10O2.

What is the molecular weight of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The molecular weight is 162.18 g/mol.

What is the IUPAC name of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The IUPAC name is 3,4-dihydro-2H-1-benzoxepin-5-one.

What is the InChI of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The InChI is InChI=1S/C10H10O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2.

What is the InChIKey of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The InChIKey is KNTMEDNZPJADJU-UHFFFAOYSA-N.

What is the canonical SMILES of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The canonical SMILES is C1CC(=O)C2=CC=CC=C2OC1.

What is the CAS number of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The CAS number is 6786-30-7.

What is the European Community (EC) number of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The EC number is 819-548-4.

What is the DSSTox Substance ID of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The DSSTox Substance ID is DTXSID50311279.

What is the molecular weight, XLogP3-AA, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, exact mass, monoisotopic mass, topological polar surface area, heavy atom count, formal charge, complexity, isotope atom count, defined atom stereocenter count, undefined atom stereocenter count, defined bond stereocenter count, undefined bond stereocenter count, covalently-bonded unit count, and canonicalization of 3,4-Dihydro-2H-benzo[b]oxepin-5-one?

The molecular weight is 162.18 g/mol.
The XLogP3-AA is 1.7.
The hydrogen bond donor count is 0.
The hydrogen bond acceptor count is 2.
The rotatable bond count is 0.
The exact mass is 162.068079557 g/mol.
The monoisotopic mass is 162.068079557 g/mol.
The topological polar surface area is 26.3Å².
The heavy atom count is 12.
The formal charge of the compound is 0.
The complexity is 177.
The isotope atom count is 0.
The defined atom stereocenter count is 0.
The undefined atom stereocenter count is 0.
The defined bond stereocenter count is 0.
The undefined bond stereocenter count is 0.
The covalently-bonded unit count is 1.
The compound is canonicalized.