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19047-21-3 | Benzoic acid, 3,4-bis(dibromomethyl)-
CAS No: 19047-21-3 Catalog No: AG002ELX MDL No:
Product Description
Catalog Number:
AG002ELX
Chemical Name:
Benzoic acid, 3,4-bis(dibromomethyl)-
CAS Number:
19047-21-3
Molecular Formula:
C9H6Br4O2
Molecular Weight:
465.7587
IUPAC Name:
3,4-bis(dibromomethyl)benzoic acid
InChI:
InChI=1S/C9H6Br4O2/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3,7-8H,(H,14,15)
InChI Key:
KIHGYNCJGMCUHL-UHFFFAOYSA-N
SMILES:
BrC(c1cc(ccc1C(Br)Br)C(=O)O)Br
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
465.706g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
465.761g/mol
Monoisotopic Mass:
461.71g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Inherently chiral molecular clips: synthesis, chiroptical properties, and application to chiral discrimination. | Chemistry (Weinheim an der Bergstrasse, Germany) 20070101 |
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