CAS 510729-01-8

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Chemistry

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Also known as: 510729-01-8, Benzyl n-(4-bromo-3-fluorophenyl)carbamate, Torezolid impurity 17, (4-bromo-3-fluorophenyl)carbamic acid benzyl ester, Mfcd23381075, N-(4-bromo-3-fluorophenyl)carbamic acid phenylmethyl ester

Molecular Formula

C₁₄H₁₁BrFNO₂

Molecular Weight

324.14 g/mol

InChI Key

UPTMRBYILBFUPA-UHFFFAOYSA-N

1 2D Structure

CAS 510729-01-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl N-(4-bromo-3-fluorophenyl)carbamate

2.1.2 InChI

InChI=1S/C14H11BrFNO2/c15-12-7-6-11(8-13(12)16)17-14(18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)

2.1.3 InChI Key

UPTMRBYILBFUPA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COC(=O)NC2=CC(=C(C=C2)Br)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 510729-01-8

2. Benzyl N-(4-bromo-3-fluorophenyl)carbamate

3. Torezolid Impurity 17

4. (4-bromo-3-fluorophenyl)carbamic Acid Benzyl Ester

5. Mfcd23381075

6. N-(4-bromo-3-fluorophenyl)carbamic Acid Phenylmethyl Ester

7. (4-bromo-3-fluoro-phenyl)-carbamic Acid Benzyl Ester

8. Schembl2088984

9. Dtxsid00736731

10. Albb-030428

11. Amy14327

12. Zinc95698899

13. Akos022171509

14. Ds-5668

15. Benzyl(4-bromo-3-fluorophenyl)carbamate

16. Sy269748

17. Db-124557

18. Cs-0158605

19. A871380

20. N-(4-bromo-3-fluorophenyl)carbamic Acid Phenyl Methyl Ester

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₁BrFNO₂
Molecular Weight	324.14 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	322.99572 g/mol
Monoisotopic Mass	322.99572 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	297
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