1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-phenylpropane-1,3-diol

2.1.2 InChI

InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

2.1.3 InChI Key

RRVFYOSEKOTFOG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1-phenyl-1,3-propanediol

2.2.2 Depositor-Supplied Synonyms

1. 1-phenyl-1,3-propanediol

2. 4850-49-1

3. Mfcd00033357

4. 1-phenyl-propane-1,3-diol

5. Schembl74830

6. 1-phenyl-1,3-propanediol #

7. 3-phenyl-1,3-dihydroxypropane

8. Dtxsid20341285

9. Akos004905720

10. Sb46162

11. Bs-44427

12. Sy271569

13. Db-059021

14. Cs-0156510

15. Ft-0690227

16. Ft-0698466

17. D80419

18. A899715

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂O₂
Molecular Weight	152.19 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	152.083729621 g/mol
Monoisotopic Mass	152.083729621 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	97.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

1-Phenyl-1 3-Propanediol