CAS 23676-08-6 | Benzoic acid, 4-ethoxy-, methyl ester | CAS Number 23676-08-6

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23676-08-6 | Benzoic acid, 4-ethoxy-, methyl ester

CAS No: 23676-08-6 Catalog No: AG002O4O MDL No:MFCD00017264

Product Description

Catalog Number:

AG002O4O

Chemical Name:

Benzoic acid, 4-ethoxy-, methyl ester

CAS Number:

23676-08-6

Molecular Formula:

C10H12O3

Molecular Weight:

180.2005

MDL Number:

MFCD00017264

IUPAC Name:

methyl 4-ethoxybenzoate

InChI:

InChI=1S/C10H12O3/c1-3-13-9-6-4-8(5-7-9)10(11)12-2/h4-7H,3H2,1-2H3

InChI Key:

RNHXTCZZACTEMK-UHFFFAOYSA-N

SMILES:

CCOc1ccc(cc1)C(=O)OC

EC Number:

245-817-5

NSC Number:

8378

Properties

Complexity:

160

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

180.079g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

180.203g/mol

Monoisotopic Mass:

180.079g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

35.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
Efficient synthesis of apricoxib, CS-706, a selective cyclooxygenase-2 inhibitor, and evaluation of inhibition of prostaglandin E2 production in inflammatory breast cancer cells.	Bioorganic & medicinal chemistry letters 20111015
Orientational isomerism controlled by the difference in electronic environments of a self-assembling heterodimeric capsule.	The Journal of organic chemistry 20070427