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113425-21-1 | Benzoic acid, 2-[[(2-bromophenyl)methyl]thio]-
CAS No: 113425-21-1 Catalog No: AG0008J2 MDL No:
Product Description
Catalog Number:
AG0008J2
Chemical Name:
Benzoic acid, 2-[[(2-bromophenyl)methyl]thio]-
CAS Number:
113425-21-1
Molecular Formula:
C14H11BrO2S
Molecular Weight:
323.2049
IUPAC Name:
2-[(2-bromophenyl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C14H11BrO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
InChI Key:
ASOWTPFUZXEJRM-UHFFFAOYSA-N
SMILES:
Brc1ccccc1CSc1ccccc1C(=O)O
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.966g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
323.204g/mol
Monoisotopic Mass:
321.966g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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