CAS 53207-00-4

1 2D Structure

CAS 53207-00-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

2.1.2 InChI

InChI=1S/C9H10Br2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3

2.1.3 InChI Key

PAJNRELOTRXFAQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C(=C1)CBr)Br)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53207-00-4

2. 1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

3. 1-bromo-2-bromomethyl-4,5-dimethoxy-benzene

4. Benzene, 1-bromo-2-(bromomethyl)-4,5-dimethoxy-

5. Schembl2294326

6. Dtxsid10452773

7. Mfcd02727713

8. Zinc16697062

9. Akos010149124

10. As-18930

11. Db-071644

12. 1-bromo-2-bromomethyl-4,5-dimethoxybenzene

13. Cs-0199525

14. Ft-0658658

15. 1-bromanyl-2-(bromomethyl)-4,5-dimethoxy-benzene

16. A829443

17. 1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene, Aldrichcpr

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀Br₂O₂
Molecular Weight	309.98 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	309.90271 g/mol
Monoisotopic Mass	307.90475 g/mol
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	155
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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