(4-Nitrophenyl)propiolic Acid

CAT: 0572-TRC-N504485-1GSize: 1 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-N504485-1GSize:1 g

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CAS Number

2216-24-2

Hazard Statement

Flammable solid; UN number: UN1325; Packing Group: II

Smiles

OC(=O)C#Cc1ccc(cc1)[N+](=O)[O-]

Molecular Formula

C9 H5 N O4

Molecular Weight

191.14

InChI

InChI=1S/C9H5NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)

Additionnal Information

IUPAC name: 3-(4-nitrophenyl)prop-2-ynoic acid

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

3-(4-Nitrophenyl)propiolic acid

CAS Number	2216-24-2
PubChem CID	247394
IUPAC Name	3-(4-nitrophenyl)prop-2-ynoic acid
Molecular Formula	C9H5NO4
Molecular Weight	191.14
XLogP	1.9
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	14
Formal Charge	0
Complexity	298

SMILES

C1=CC(=CC=C1C#CC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C9H5NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,(H,11,12)

InChIKey

SMMZCQTZVBTDLS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2216-24-2

CID: 247394

Formula: C9H5NO4

MW: 191.14

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	191.14
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	191.02185764
Monoisotopic Mass	191.02185764
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	298
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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N2605	(4-Nitrophenyl) propiolic Acid
MBS6066968-01	(4-Nitrophenyl)propiolic Acid
286462-01	Propiolic acid
CAA22757-01	3- (4-Methoxyphenyl) propiolic acid
ABA29465-01	3- (4-Bromophenyl) propiolic Acid
OR930388-01	3- (4-Chlorophenyl) propiolic acid
FP27202-01	Propiolic acid sodium
PC1001081-01	3- (4- (Trifluoromethyl) phenyl) propiolic acid
OR1034072-01	3- (4- (Methoxycarbonyl) phenyl) propiolic acid
sc-394060	Propiolic Acid Sodium Salt

(4-Nitrophenyl)propiolic Acid

Chemical Information

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