CAS 16642-79-8 | Benzenepropanoic acid, 4-nitro- | CAS Number 16642-79-8

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16642-79-8 | Benzenepropanoic acid, 4-nitro-

CAS No: 16642-79-8 Catalog No: AG001WQI MDL No:MFCD00126834

Product Description

Catalog Number:

AG001WQI

Chemical Name:

Benzenepropanoic acid, 4-nitro-

CAS Number:

16642-79-8

Molecular Formula:

C9H9NO4

Molecular Weight:

195.1721

MDL Number:

MFCD00126834

IUPAC Name:

3-(4-nitrophenyl)propanoic acid

InChI:

InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)

InChI Key:

VZOPVJNBOQOLPN-UHFFFAOYSA-N

SMILES:

OC(=O)CCc1ccc(cc1)[N+](=O)[O-]

NSC Number:

99345

Properties

Complexity:

215

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

195.053g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

195.174g/mol

Monoisotopic Mass:

195.053g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

83.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.3

Literature

Title	Journal
Growth of Acinetobacter gerneri P7 on polyurethane and the purification and characterization of a polyurethanase enzyme.	Biodegradation 20120701
Synthesis of tetrahydronaphthalene lignan esters by intramolecular cyclization of ethyl p-azidophenyl-2-phenylalkanoates and evaluation of the growth inhibition of human tumor cell lines.	Journal of medicinal chemistry 20110512