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76254-25-6 | Benzoicacid, 2-(cyanomethyl)-5-methoxy-
CAS No: 76254-25-6 Catalog No: AG00570W MDL No:
Product Description
Catalog Number:
AG00570W
Chemical Name:
Benzoicacid, 2-(cyanomethyl)-5-methoxy-
CAS Number:
76254-25-6
Molecular Formula:
C10H9NO3
Molecular Weight:
191.1834
IUPAC Name:
2-(cyanomethyl)-5-methoxybenzoic acid
InChI:
InChI=1S/C10H9NO3/c1-14-8-3-2-7(4-5-11)9(6-8)10(12)13/h2-3,6H,4H2,1H3,(H,12,13)
InChI Key:
JCGBCBBOMYVUEQ-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1C(=O)O)OC
NSC Number:
338229
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
191.186g/mol
Monoisotopic Mass:
191.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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