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

4-bromo-3-(methylthio)benzoic acid

CAS No.:
851334-60-6
Catalog Number:
AG01C07K
Molecular Formula:
C8H7BrO2S
Molecular Weight:
247.1090
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Product Description
Catalog Number:
AG01C07K
Chemical Name:
4-bromo-3-(methylthio)benzoic acid
CAS Number:
851334-60-6
Molecular Formula:
C8H7BrO2S
Molecular Weight:
247.1090
MDL Number:
MFCD22489501
IUPAC Name:
4-bromo-3-methylsulfanylbenzoic acid
InChI:
InChI=1S/C8H7BrO2S/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:
RHYDEIRJFPKZAE-UHFFFAOYSA-N
SMILES:
CSc1cc(ccc1Br)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