CAS 877397-65-4

1 2D Structure

CAS 877397-65-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-(2,6-dichloro-3-fluorophenyl)ethanol

2.1.2 InChI

InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3/t4-/m0/s1

2.1.3 InChI Key

JAOYKRSASYNDGH-BYPYZUCNSA-N

2.1.4 Canonical SMILES

CC(C1=C(C=CC(=C1Cl)F)Cl)O

2.1.5 Isomeric SMILES

C[C@@H](C1=C(C=CC(=C1Cl)F)Cl)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 877397-65-4

2. (1s)-1-(2,6-dichloro-3-fluorophenyl)ethanol

3. (1s)-1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol

4. (s)-1-(2,6-dichloro-3-fluorophenyl)-ethanol

5. (s)-1-(2,6-dichloro-3-fluoro-phenyl)-ethanol

6. Mfcd09863793

7. Ec 700-699-9

8. Schembl1581742

9. Dtxsid90468534

10. Cs-m0263

11. Zinc12506507

12. Akos015840146

13. Ss-4349

14. Ac-25854

15. Db-077093

16. (s)-1-(26-dichloro-3-fluorophenyl)ethanol

17. Am20060441

18. En300-52716

19. 397d654

20. Au-004/43509922

21. (s)-1-[2',6'-dichloro-3'-fluorophenyl]-ethanol

22. J-502338

23. Z234896717

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇Cl₂FO
Molecular Weight	209.04 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	207.9857984 g/mol
Monoisotopic Mass	207.9857984 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	156
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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CAS 877397-65-4

Chemistry

2 End Use API

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