4-Chloro-3-nitrocinnamic acid

CAT: 0127-OR1365-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1365-01Size:5 g

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CAS Number

20797-48-2

Synonyms

3- (4-Chloro-3-nitrophenyl) prop-2-enoic acid, 3- (4-Chloro-3-nitrophenyl) acrylic acid

MDL Number

MFCD00063311

Purity

98%

Smiles

OC(=O)C=Cc1ccc(Cl)c(c1)[N+](=O)[O-]

Chemical Information

4-Chloro-3-nitrocinnamic Acid

CAS Number	20797-48-2
PubChem CID	688108
IUPAC Name	(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
Molecular Formula	C9H6ClNO4
Molecular Weight	227.60
XLogP	2.3
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	286

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)[N+](=O)[O-])Cl

InChI

InChI=1S/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)/b4-2+

InChIKey

QBDALTIMHOITIU-DUXPYHPUSA-N

Chemical Structure

2D Structure

CAS: 20797-48-2

CID: 688108

Formula: C9H6ClNO4

MW: 227.60

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.60
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	226.9985354
Monoisotopic Mass	226.9985354
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	286
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR6583-01	4-Nitrocinnamic acid
OR13070	5-Chloro-2-nitrocinnamic acid
OR2084-01	2-Chloro-5-nitrocinnamic acid
OR6582-01	3-Nitrocinnamic acid
OR14473	4-[ (3,4-Dichlorobenzyl) oxy]-3-nitrocinnamic acid
OR6581-01	2-Nitrocinnamic acid
OR1678	4,5-Dimethoxy-2-nitrocinnamic acid
OR0586-01	4'-[4- (2-Methoxyphenyl) -1-piperidinyl]-3'-nitrocinnamic acid
OR1032143-01	(E) -2-Nitrocinnamic acid
PC501534	4-Bromo-5-fluoro-2-nitrocinnamic acid

Catalog	Name
FC55159-01	4-Chloro-3-nitrocinnamic acid
FC163751-01	Cis-4-Chloro-3-nitrocinnamic acid
sc-229517	Trans-4-Chloro-3-nitrocinnamic acid
TRC-C597163-10G	4-Chloro-3-nitrocinnamic Acid Methyl Ester
233044-01	4-Chloro-3-nitrocinnamic acid 98+% (HPLC)
HY-W015069-01	4-Nitrocinnamic acid
FH67918-01	4-Hydroxy-3-nitrocinnamic acid
sc-352348	3-Nitrocinnamic acid
FC69878-01	2-Chloro-5-nitrocinnamic acid
FC67142-01	5-Chloro-2-nitrocinnamic acid