CAS 78515-16-9

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Chemistry

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Also known as: 78515-16-9, Methyl5-formyl-2-methoxybenzoate, Benzoic acid, 5-formyl-2-methoxy-, methyl ester, Mfcd10565654, Schembl1505421, Dtxsid60446041

Molecular Formula

C₁₀H₁₀O₄

Molecular Weight

194.18 g/mol

InChI Key

CNRMXICSYWVJRD-UHFFFAOYSA-N

1 2D Structure

CAS 78515-16-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-formyl-2-methoxybenzoate

2.1.2 InChI

InChI=1S/C10H10O4/c1-13-9-4-3-7(6-11)5-8(9)10(12)14-2/h3-6H,1-2H3

2.1.3 InChI Key

CNRMXICSYWVJRD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C=O)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 78515-16-9

2. Methyl5-formyl-2-methoxybenzoate

3. Benzoic Acid, 5-formyl-2-methoxy-, Methyl Ester

4. Mfcd10565654

5. Schembl1505421

6. Dtxsid60446041

7. Methyl 2-methoxy-5-formylbenzoate

8. Amy40860

9. Bcp17120

10. Cs-m3114

11. Zinc34534608

12. Akos005216242

13. 4-methoxy-3-methoxycarbonylbenzaldehyde

14. Ac-22887

15. Ds-17501

16. Sy002305

17. 5-formyl-2-methoxybenzoic Acid Methyl Ester

18. Ft-0690135

19. M3327

20. A23736

21. 515m169

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀O₄
Molecular Weight	194.18 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	194.05790880 g/mol
Monoisotopic Mass	194.05790880 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	214
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