Phthalan

Phthalan
Compound Structure:
Synonyms: PHTHALAN; 1,3-Dihydroisobenzofuran ;496-14-0 ;1,3-Dihydro-2-benzofuran o-Xylylene oxide
Compound ID: NMPC-1400
PubChem ID:

10327
Molecular Formula: C8H8O
Canonical SMILES: C1C2=CC=CC=C2CO1
InChIKey: SFLGSKRGOWRGBR-UHFFFAOYSA-N
About the compound:

Phthalane is a bicyclic aromatic organic compound. It is also known as isocoumaran, or 1,3-dihydro-2-benzofuran. One of derivatives of it is citalopram. It can be oxidised to phthalic acid.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

120.15 g/mol

XLogP3

1.8

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

0

Exact Mass

120.057514874 g/mol

Monoisotopic Mass

120.057514874 g/mol

Topological Polar Surface Area

9.2Ų

Heavy Atom Count

9

Formal Charge

0

Complexity

88.7

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Clear yellow liquid; [Sigma-Aldrich MSDS]

Vapor Pressure

0.74 [mmHg]

            
Source Species: Hibiscus asper
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