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CAS 114446-57-0

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CHEMISTRY

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Also known as: 114446-57-0, (1r)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol, (r)-2-chloro-1-(2,4-dichlorophenyl)ethanol, (r)-2-chloro-1-(2,4-dichlorophenyl)ethan-1-ol, Schembl7460986, Akos032950078

Molecular Formula

C₈H₇Cl₃O

Molecular Weight

225.5 g/mol

InChI Key

XHEPANNURIQWRM-QMMMGPOBSA-N

CAS 114446-57-0

1 2D Structure

CAS 114446-57-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-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-/m0/s1

2.1.3 InChI Key

XHEPANNURIQWRM-QMMMGPOBSA-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 MeSH Synonyms

1. (r)-2-chloro-1-(2,4-dichlorophenyl)ethanol

2.2.2 Depositor-Supplied Synonyms

1. 114446-57-0

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

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

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

5. Schembl7460986

6. Akos032950078

7. As-69603

8. (r)-2,2',4'-trichloro-1-phenylethan-1-ol

9. En300-87664

10. (r)-2-chloro-(2',4'-dichlorophenyl)-1-ethanol

11. (r)-alpha-(chloromethyl)-2,4-dichlorobenzylalcohol

12. (r)-alpha-(chloromethyl)-2,4-dichlorobenzyl Alcohol

13. Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, (alphar)-

2.3 Create Date

2006-07-29

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	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	20.2
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

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