1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetylnaphthalene-1-carboxylic acid

2.1.2 InChI

InChI=1S/C13H10O3/c1-8(14)9-6-7-12(13(15)16)11-5-3-2-4-10(9)11/h2-7H,1H3,(H,15,16)

2.1.3 InChI Key

DOCFRBZXXQJPBD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC=C(C2=CC=CC=C21)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 131986-05-5

2. 4-acetyl-1-naphthoic Acid

3. 1-naphthalenecarboxylic Acid, 4-acetyl-

4. C13h10o3

5. Ec 807-884-4

6. Schembl982547

7. Dtxsid30735919

8. Docfrbzxxqjpbd-uhfffaoysa-n

9. Bcp30969

10. 4-acetyl-1-naphthalenecarboxylic Acid

11. As-80214

12. Db-113107

13. Cs-0131552

14. Ns00008416

15. E79046

16. 1-naphthalenecarboxylic Acid, 4-acetyl-;4-acetylnaphthalene-1-carboxylic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀O₃
Molecular Weight	214.22 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	54.4
Heavy Atom Count	16
Formal Charge	0
Complexity	298
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

CAS 131986-05-5