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CAS 864070-18-8

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Also known as: 864070-18-8, 4-[(5-bromo-2-chlorophenyl)methyl]phenol, Phenol, 4-[(5-bromo-2-chlorophenyl)methyl]-, Dapagliflozin impurity 39, Schembl17842, Dtxsid40726338

Molecular Formula

C₁₃H₁₀BrClO

Molecular Weight

297.57 g/mol

InChI Key

CSQCYSDEAYXXTN-UHFFFAOYSA-N

CAS 864070-18-8

1 2D Structure

CAS 864070-18-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(5-bromo-2-chlorophenyl)methyl]phenol

2.1.2 InChI

InChI=1S/C13H10BrClO/c14-11-3-6-13(15)10(8-11)7-9-1-4-12(16)5-2-9/h1-6,8,16H,7H2

2.1.3 InChI Key

CSQCYSDEAYXXTN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CC2=C(C=CC(=C2)Br)Cl)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 864070-18-8

2. 4-[(5-bromo-2-chlorophenyl)methyl]phenol

3. Phenol, 4-[(5-bromo-2-chlorophenyl)methyl]-

4. Dapagliflozin Impurity 39

5. Schembl17842

6. Dtxsid40726338

7. Amy31452

8. Mfcd19441145

9. Zinc85224782

10. 4-(5-bromo-2-chloro-benzyl)-phenol

11. Akos016008069

12. Sb17546

13. Ac-29064

14. As-10217

15. Da-22435

16. 4-[(5-bromo-2-chloro-phenyl)methyl]phenol

17. Cs-0141423

18. Ft-0718315

19. C76807

2.3 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀BrClO
Molecular Weight	297.57 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	295.96036 g/mol
Monoisotopic Mass	295.96036 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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