Home Halogens 3-bromo-4-(methylsulfanyl)benzoic acid

3-bromo-4-(methylsulfanyl)benzoic acid

CAS No.:
58123-71-0
Catalog Number:
AG01BH64
Molecular Formula:
C8H7BrO2S
Molecular Weight:
247.1090
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Product Description
Catalog Number:
AG01BH64
Chemical Name:
3-bromo-4-(methylsulfanyl)benzoic acid
CAS Number:
58123-71-0
Molecular Formula:
C8H7BrO2S
Molecular Weight:
247.1090
MDL Number:
MFCD24308171
IUPAC Name:
3-bromo-4-methylsulfanylbenzoic acid
InChI:
InChI=1S/C8H7BrO2S/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:
LJSXFPBEXJQCFH-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1Br)C(=O)O
Properties
Complexity:
174  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.935g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
247.106g/mol
Monoisotopic Mass:
245.935g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Properties