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CAS 126534-31-4
PharmaCompass
CAS 126534-31-4
Also known as: 126534-31-4, (1s)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol, (s)-2-chloro-1-(2,4-dichlorophenyl)ethanol, Ac1nt5gs, Benzenemethanol,2,4-dichloro-a-(chloromethyl)-,(as)-, Ac1q59q6
Molecular Formula
C8H7Cl3O
Molecular Weight
225.493  g/mol
InChI Key
XHEPANNURIQWRM-MRVPVSSYSA-N

1 2D Structure

CAS 126534-31-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1S)-2-chloro-1-(2,4-dichlorophenyl)ethanol
2.1.2 InChI
InChI=1S/C8H7Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,8,12H,4H2/t8-/m1/s1
2.1.3 InChI Key
XHEPANNURIQWRM-MRVPVSSYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1Cl)Cl)C(CCl)O
2.1.5 Isomeric SMILES
C1=CC(=C(C=C1Cl)Cl)[C@@H](CCl)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 126534-31-4

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

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

4. Ac1nt5gs

5. Benzenemethanol,2,4-dichloro-a-(chloromethyl)-,(as)-

6. Ac1q59q6

7. Schembl6212874

8. Ctk4b5218

9. Molport-005-313-263

10. Xhepannuriqwrm-mrvpvssysa-n

11. Zinc2140830

12. Akos030527380

13. Ne43396

14. Aj-33527

15. Cj-32872

16. Ft-0696616

17. En300-87665

18. (s)-2-chloro-(2',4'-dichlorophenyl)-1-ethanol

19. (s)-2,4-dichloro-alpha-(chloromethyl)-benzenemethanol

20. (s)-alpha-(chloromethyl)-2,4-dichlorobenzenemethanol

21. Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, (alphas)-

2.3 Create Date
2006-01-25
3 Chemical and Physical Properties
Molecular Weight 225.493 g/mol
Molecular Formula C8H7Cl3O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass223.956 g/mol
Monoisotopic Mass223.956 g/mol
Topological Polar Surface Area20.2 A^2
Heavy Atom Count12
Formal Charge0
Complexity142
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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