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1003707-16-1 | Benzenepropanoic acid, 4-bromo-β-cyano-
CAS No: 1003707-16-1 Catalog No: AG0001RE MDL No:MFCD09955623
Product Description
Catalog Number:
AG0001RE
Chemical Name:
Benzenepropanoic acid, 4-bromo-β-cyano-
CAS Number:
1003707-16-1
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
MDL Number:
MFCD09955623
IUPAC Name:
3-(4-bromophenyl)-3-cyanopropanoic acid
InChI:
InChI=1S/C10H8BrNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5H2,(H,13,14)
InChI Key:
AYOMFJWRKMHFBL-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(cc1)Br)CC(=O)O
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.974g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.083g/mol
Monoisotopic Mass:
252.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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