Sodium Phenyl Acetate

Synopsis, Chemistry

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Also known as: Schembl535500

Molecular Formula

C₈H₈NaO₂

Molecular Weight

159.14 g/mol

InChI Key

YNFAEFZZHQSSDP-UHFFFAOYSA-N

1 2D Structure

Sodium Phenyl Acetate

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C8H8O2.Na/c1-7(9)10-8-5-3-2-4-6-8;/h2-6H,1H3;

2.1.2 InChI Key

YNFAEFZZHQSSDP-UHFFFAOYSA-N

2.1.3 Canonical SMILES

CC(=O)OC1=CC=CC=C1.[Na]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl535500

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₈H₈NaO₂
Molecular Weight	159.14 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	159.04219878 g/mol
Monoisotopic Mass	159.04219878 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	114
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	2