1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;2-hydroxybenzoate

2.1.2 InChI

InChI=1S/2C7H6O3.Ca/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2

2.1.3 InChI Key

VBIGULIJWJPALH-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C(=O)[O-])O.C1=CC=C(C(=C1)C(=O)[O-])O.[Ca+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 824-35-1

2. Calcium;2-hydroxybenzoate

3. Calcium 2-hydroxybenzoate

4. Calcium Salicylate, Aldrichcpr

5. C19600

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀CaO₆
Molecular Weight	314.30 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	314.0103289 g/mol
Monoisotopic Mass	314.0103289 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	303
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	3

Calcium Salicylate