CAS 53439-91-1

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Also known as: 53439-91-1, Phenylacetyl carbinol, (+)-, (s)-1-hydroxy-1-phenyl-2-propanone, L-phenylacetyl carbinol, (s)-phenylacetylcarbinol, (s)-1-hydroxy-1-phenylpropanone

Molecular Formula

C₉H₁₀O₂

Molecular Weight

150.17 g/mol

InChI Key

ZBFFNPODXBJBPW-SECBINFHSA-N

FDA UNII

57T7N5C73Q

1 2D Structure

CAS 53439-91-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-hydroxy-1-phenylpropan-2-one

2.1.2 InChI

InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m1/s1

2.1.3 InChI Key

ZBFFNPODXBJBPW-SECBINFHSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CC(=O)[C@H](C1=CC=CC=C1)O

2.2 Other Identifiers

2.2.1 UNII

57T7N5C73Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 53439-91-1

2. Phenylacetyl Carbinol, (+)-

3. (s)-1-hydroxy-1-phenyl-2-propanone

4. L-phenylacetyl Carbinol

5. (s)-phenylacetylcarbinol

6. (s)-1-hydroxy-1-phenylpropanone

7. (s)-phenylacetyl Carbinol

8. 2-propanone, 1-hydroxy-1-phenyl-, (1s)-

9. L-phenylacetylcarbinol

10. (1s)-1-hydroxy-1-phenylpropan-2-one

11. (s)-1-hydroxy-1-phenylpropan-2-one

12. (s)-pac

13. 57t7n5c73q

14. Unii-57t7n5c73q

15. (+)-phenylacetylcarbinol

16. (1s)-phenylacetylcarbinol

17. (s)-(+)-phenylacetylcarbinol

18. Schembl9221845

19. Chebi:149670

20. Zinc5167103

21. Akos027324276

22. (1s)-1-hydroxy-1-phenyl-2-propanone

23. Cs-0232438

24. Q27261522

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₂
Molecular Weight	150.17 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	150.068079557 g/mol
Monoisotopic Mass	150.068079557 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	137
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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