CAS 130036-17-8

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Also known as: 130036-17-8, 28873-89-4, (e)-3-(2-formylphenyl)prop-2-enoic acid, (e)-3-(2-formylphenyl)acrylic acid, 3-(2-formylphenyl)acrylic acid, 2-propenoic acid, 3-(2-formylphenyl)-

Molecular Formula

C₁₀H₈O₃

Molecular Weight

176.17 g/mol

InChI Key

ZIUMNQBNEUJSSL-AATRIKPKSA-N

1 2D Structure

CAS 130036-17-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(2-formylphenyl)prop-2-enoic acid

2.1.2 InChI

InChI=1S/C10H8O3/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-7H,(H,12,13)/b6-5+

2.1.3 InChI Key

ZIUMNQBNEUJSSL-AATRIKPKSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C=CC(=O)O)C=O

2.1.5 Isomeric SMILES

C1=CC=C(C(=C1)/C=C/C(=O)O)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 130036-17-8

2. 28873-89-4

3. (e)-3-(2-formylphenyl)prop-2-enoic Acid

4. (e)-3-(2-formylphenyl)acrylic Acid

5. 3-(2-formylphenyl)acrylic Acid

6. 2-propenoic Acid, 3-(2-formylphenyl)-

7. 2-formyl Cinnamic Acid

8. Schembl2313840

9. Schembl2313844

10. 2-formylcinnamic Acid, Aldrichcpr

11. Act02263

12. Zinc2513317

13. Mfcd03840500

14. Akos004116467

15. Akos025310713

16. As-12469

17. Cs-0156048

18. D81892

19. 036f178

20. A806007

21. A1-01696

22. J-017305

23. J-501878

24. 2-propenoic Acid, 3-(2-formylphenyl)-, (e)- (9ci)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈O₃
Molecular Weight	176.17 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	176.047344113 g/mol
Monoisotopic Mass	176.047344113 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	220
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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