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5689-33-8 | 3-(Cyanomethyl)benzoic acid
CAS No: 5689-33-8 Catalog No: AG0037MA MDL No:MFCD08234486
Product Description
Catalog Number:
AG0037MA
Chemical Name:
3-(Cyanomethyl)benzoic acid
CAS Number:
5689-33-8
Molecular Formula:
C9H7NO2
Molecular Weight:
161.1574
MDL Number:
MFCD08234486
IUPAC Name:
3-(cyanomethyl)benzoic acid
InChI:
InChI=1S/C9H7NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H,11,12)
InChI Key:
DATIHVJZEPOWPT-UHFFFAOYSA-N
SMILES:
N#CCc1cccc(c1)C(=O)O
UNII:
J7V17Q435V
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
161.048g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
161.16g/mol
Monoisotopic Mass:
161.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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