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1-Phenyl-1 3-Propanediol
Also known as: 1-phenyl-1,3-propanediol, 4850-49-1, Mfcd00033357, 1-phenyl-propane-1,3-diol, Schembl74830, 1-phenyl-1,3-propanediol #
Molecular Formula
C9H12O2
Molecular Weight
152.19  g/mol
InChI Key
RRVFYOSEKOTFOG-UHFFFAOYSA-N

1 2D Structure

1-Phenyl-1 3-Propanediol

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 Weight 152.19 g/mol
Molecular Formula C9H12O2
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass152.083729621 g/mol
Monoisotopic Mass152.083729621 g/mol
Topological Polar Surface Area40.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity97.7
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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