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1261877-98-8 | Benzoic acid, 4-(bromomethyl)-3-cyano-
CAS No: 1261877-98-8 Catalog No: AG000S38 MDL No:
Product Description
Catalog Number:
AG000S38
Chemical Name:
Benzoic acid, 4-(bromomethyl)-3-cyano-
CAS Number:
1261877-98-8
Molecular Formula:
C9H6BrNO2
Molecular Weight:
240.0534
IUPAC Name:
4-(bromomethyl)-3-cyanobenzoic acid
InChI:
InChI=1S/C9H6BrNO2/c10-4-7-2-1-6(9(12)13)3-8(7)5-11/h1-3H,4H2,(H,12,13)
InChI Key:
JXDHOYHSXBDFGQ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1CBr)C(=O)O
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
238.958g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
240.056g/mol
Monoisotopic Mass:
238.958g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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