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116209-30-4 | Benzoic acid, 4-bromo-2-mercapto-
CAS No: 116209-30-4 Catalog No: AG000BY1 MDL No:MFCD07779496
Product Description
Catalog Number:
AG000BY1
Chemical Name:
Benzoic acid, 4-bromo-2-mercapto-
CAS Number:
116209-30-4
Molecular Formula:
C7H5BrO2S
Molecular Weight:
233.0824
MDL Number:
MFCD07779496
IUPAC Name:
4-bromo-2-sulfanylbenzoic acid
InChI:
InChI=1S/C7H5BrO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,(H,9,10)
InChI Key:
ZHNJGPZUGQGIGC-UHFFFAOYSA-N
SMILES:
Brc1ccc(c(c1)S)C(=O)O
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.919g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.079g/mol
Monoisotopic Mass:
231.919g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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