CAS 1006376-60-8

1 2D Structure

CAS 1006376-60-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-2-chloro-1-(3,4-difluorophenyl)ethanol

2.1.2 InChI

InChI=1S/C8H7ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,12H,4H2/t8-/m1/s1

2.1.3 InChI Key

RYOLLNVCYSUXCP-MRVPVSSYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C(CCl)O)F)F

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1006376-60-8

2. (1s)-2-chloro-1-(3,4-difluorophenyl)ethanol

3. (1s)-2-chloro-1-(3,4-difluorophenyl)-1-ethanol

4. (1s)-2-chloro-1-(3,4-difluorophenyl)ethan-1-ol

5. C8h7clf2o

6. (s)-2-chloro-1-(3,4-difluoro-phenyl)-ethanol

7. Schembl2396253

8. Dtxsid50649589

9. Mfcd09863590

10. Akos016844937

11. Cs-13253

12. Cs-0011366

13. En300-87684

14. (1s)-1-(3,4-difluorophenyl)-2-chloroethanol

15. I11943

16. (s)-2-chloro-1-(3,4-difluorophenyl) Ethanol

17. J-502418

18. Benzenemethanol, Alpha-(chloromethyl)-3,4-difluoro-, (alphas)-

2.3 Create Date

2009-05-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₇ClF₂O
Molecular Weight	192.59 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	20.2
Heavy Atom Count	12
Formal Charge	0
Complexity	145
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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