CAS 126534-31-4

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Also known as: 126534-31-4, (1s)-2-chloro-1-(2,4-dichlorophenyl)ethanol, (s)-alpha-(chloromethyl)-2,4-dichlorobenzyl alcohol, Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, (alphas)-, Mfcd07776655, (1s)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol

Molecular Formula

C₈H₇Cl₃O

Molecular Weight

225.5 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)ethanol

3. (s)-alpha-(chloromethyl)-2,4-dichlorobenzyl Alcohol

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

5. Mfcd07776655

6. (1s)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol

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

8. Schembl6212874

9. Amy38716

10. Bfa53431

11. Zinc2140830

12. Bs-14861

13. Db-097333

14. D5115

15. En300-87665

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

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

18. (s)-2,4-dichloro-a-(chloromethyl)-benzenemethanol

19. (s)-alpha-(chloromethyl)-2,4-dichlorobenzylalcohol

20. (s)-2,4-dichloro-+/--(chloromethyl)benzyl Alcohol

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

22. (s)-2,4-dichloro-f Inverted Question Mark-(chloromethyl)benzyl Alcohol

2.3 Create Date

2006-01-25

3 Chemical and Physical Properties

Molecular Formula	C₈H₇Cl₃O
Molecular Weight	225.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	223.956248 g/mol
Monoisotopic Mass	223.956248 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	142
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