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Home > Bromides > 1485684-77-2
1485684-77-2 | Benzoic acid, 4-(2-bromoethynyl)-
CAS No: 1485684-77-2 Catalog No: AG001L0X MDL No:
Product Description
Catalog Number:
AG001L0X
Chemical Name:
Benzoic acid, 4-(2-bromoethynyl)-
CAS Number:
1485684-77-2
Molecular Formula:
C9H5BrO2
Molecular Weight:
225.0388
IUPAC Name:
4-(2-bromoethynyl)benzoic acid
InChI:
InChI=1S/C9H5BrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,(H,11,12)
InChI Key:
HEUGWSICPAAVGN-UHFFFAOYSA-N
SMILES:
BrC#Cc1ccc(cc1)C(=O)O
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.947g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.041g/mol
Monoisotopic Mass:
223.947g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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