CAS 1877-72-1 | 3-Cyanobenzoic acid | CAS Number 1877-72-1

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1877-72-1 | 3-Cyanobenzoic acid

CAS No: 1877-72-1 Catalog No: AG003JC5 MDL No:MFCD00002486

Product Description

Catalog Number:

AG003JC5

Chemical Name:

3-Cyanobenzoic acid

CAS Number:

1877-72-1

Molecular Formula:

C8H5NO2

Molecular Weight:

147.1308

MDL Number:

MFCD00002486

IUPAC Name:

3-cyanobenzoic acid

InChI:

InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)

InChI Key:

GYLKKXHEIIFTJH-UHFFFAOYSA-N

SMILES:

N#Cc1cccc(c1)C(=O)O

EC Number:

217-511-1

UNII:

D2GC692D78

Properties

Complexity:

203

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

147.032g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

147.133g/mol

Monoisotopic Mass:

147.032g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

61.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Tuning the framework topologies of Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers by ligand modifications: structures and spectral studies.	Inorganic chemistry 20090420
3-(1H-Tetra-zol-5-yl)benzoic acid.	Acta crystallographica. Section E, Structure reports online 20090101
A three-dimensional coordination polymer featuring effective ferrimagnetic hydroxide-bridged manganese(II) chains.	Inorganic chemistry 20050627
Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design.	Journal of medicinal chemistry 19971205