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87852-48-0 | Acetic acid, [[(2-bromophenyl)methyl]thio]-
CAS No: 87852-48-0 Catalog No: AG004JFG MDL No:MFCD03703871
Product Description
Catalog Number:
AG004JFG
Chemical Name:
Acetic acid, [[(2-bromophenyl)methyl]thio]-
CAS Number:
87852-48-0
Molecular Formula:
C9H9BrO2S
Molecular Weight:
261.1356
MDL Number:
MFCD03703871
IUPAC Name:
2-[(2-bromophenyl)methylsulfanyl]acetic acid
InChI:
InChI=1S/C9H9BrO2S/c10-8-4-2-1-3-7(8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChI Key:
WMTKFENVRDJNHK-UHFFFAOYSA-N
SMILES:
OC(=O)CSCc1ccccc1Br
Properties
Complexity:
175
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.951g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.133g/mol
Monoisotopic Mass:
259.951g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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