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Overview of CAS 510729-01-8

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4CH-022348
PharmaCompass
4CH-022348
Also known as: 510729-01-8, Benzyl n-(4-bromo-3-fluorophenyl)carbamate, Torezolid impurity 17, (4-bromo-3-fluoro-phenyl)-carbamic acid benzyl ester, Schembl2088984, Dtxsid00736731
Molecular Formula
C14H11BrFNO2
Molecular Weight
324.149  g/mol
InChI Key
UPTMRBYILBFUPA-UHFFFAOYSA-N

1 2D Structure

4CH-022348

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-fluoro-phenyl)-carbamic Acid Benzyl Ester

5. Schembl2088984

6. Dtxsid00736731

7. Uptmrbyilbfupa-uhfffaoysa-n

8. Albb-030428

9. Mfcd23381075

10. Zinc95698899

11. Akos022171509

12. Acn-046357

13. Ds-5668

14. Ak137079

15. Aj-133553

16. 4ch-022348

17. St24046073

18. (4-bromo-3-fluorophenyl)carbamic Acid Benzyl Ester

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 324.149 g/mol
Molecular Formula C14H11BrFNO2
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass322.996 g/mol
Monoisotopic Mass322.996 g/mol
Topological Polar Surface Area38.3 A^2
Heavy Atom Count19
Formal Charge0
Complexity297
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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