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Home > Bromides > 1612219-56-3
1612219-56-3 | Benzoic acid, 5-acetyl-2-bromo-
CAS No: 1612219-56-3 Catalog No: AG001S9E MDL No:MFCD28291985
Product Description
Catalog Number:
AG001S9E
Chemical Name:
Benzoic acid, 5-acetyl-2-bromo-
CAS Number:
1612219-56-3
Molecular Formula:
C9H7BrO3
Molecular Weight:
243.0541
MDL Number:
MFCD28291985
IUPAC Name:
5-acetyl-2-bromobenzoic acid
InChI:
InChI=1S/C9H7BrO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4H,1H3,(H,12,13)
InChI Key:
NTDNLRNROTVOPI-UHFFFAOYSA-N
SMILES:
CC(=O)c1ccc(c(c1)C(=O)O)Br
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.958g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.056g/mol
Monoisotopic Mass:
241.958g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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