Name: 3-Nitrocinnamic acid
SKU: 555-68-0

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Basic Information

Molecular Structure:
CAS No.:	555-68-0
Name:	3-Nitrocinnamic acid
Article Data:	109

Formula:	C₉H₇NO₄
Molecular Weight:	193.159
Synonyms:	Cinnamicacid, m-nitro- (6CI,7CI,8CI);3-(3-Nitrophenyl)-2-propenoic acid;3-(3-Nitrophenyl)acrylic acid;3-Nitrobenzenepropenoic acid;Ethyl 3-(3-nitrophenyl)-2-propenoate;NSC 5408;m-Nitrocinnamic acid;
EINECS:	209-104-2
Density:	1.411 g/cm³
Melting Point:	200-202 °C(lit.)
Boiling Point:	372.1 °C at 760 mmHg
Flash Point:	166.5 °C
Appearance:	Light yellow fine crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25
PSA:	83.12000
LogP:	2.21580

Synthetic route

: 141-82-2
malonic acid

: 99-61-6
3-nitro-benzaldehyde

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene; 3-amino propanoic acid In ethanol at 20℃; Knoevenagel-Doebner reaction; stereoselective reaction;	98%
With piperidine; pyridine for 0.0333333h; microwave irradiation;	97%
With ammonium acetate for 0.0666667h; Irradiation;	95%

: 645-00-1
m-iodonitrobenzene

: 79-10-7
acrylic acid

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With sodium carbonate In water at 120℃; for 12h; Green chemistry;	96.5%
With potassium carbonate In water for 12h; Heck Reaction; Inert atmosphere; Reflux;	95%
With tributyl-amine; silica-supported bidentate arsine palladium(0) In para-xylene at 100℃; for 6h; Heck arylation;	87%

: 141-82-2
malonic acid

: 68444-12-2
sodium α-hydroxy-m-nitrotoluene-α-sulphonate

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With piperazine In ethylene glycol for 0.125h; Knoevenagel condensation; microwave irradiation;	92%

: 585-79-5
3-Bromonitrobenzene

: 79-10-7
acrylic acid

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With potassium carbonate In water for 12h; Heck Reaction; Inert atmosphere; Reflux;	92%

: 111425-75-3, 36574-84-2
(E)-2'-hydroxy-3-nitrochalcone

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; potassium carbonate In acetonitrile at 20℃; for 5h;	91%

: 99-61-6
3-nitro-benzaldehyde

: 64-19-7
acetic acid

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With pyridine; dmap; lithium chloride In 1-methyl-pyrrolidin-2-one at 185 - 190℃; for 8h;	82%
With pyridine; dmap; sodium tetraborate decahydrate; N-benzyl-N,N,N-triethylammonium chloride In 1-methyl-pyrrolidin-2-one at 185 - 190℃; for 7h;	82%

: 108-24-7
acetic anhydride

: 99-61-6
3-nitro-benzaldehyde

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With trichlorophosphate at 80 - 90℃; Condensation; Perkin reaction;	80%
With tetraacetyl diborate
With sodium acetate

: 24163-36-8
3,3'-dinitrodiphenyliodonium bromide

: 79-10-7
acrylic acid

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
palladium dichloride In water for 0.0166667h; Heck reaction; microwave irradiation;	80%

: 2-(3-nitro-phenyl)-1-thia-4a,9-diaza-fluoren-4-one

A: 40828-54-4
1H-benzimidazole-2-sulfonic acid

B: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With dihydrogen peroxide; acetic acid for 24h;	A 59% B 56%

: 113-24-6
sodium pyruvate

: 99-61-6
3-nitro-benzaldehyde

: 555-68-0
(E)-3-Nitrocinnamic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol at 0℃; for 2h;	36%

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Chemistry

3-nitrocinnamic acid(555-68-0) is also named as AKOS B004090;3-(3-NITROPHENYL)ACRYLIC ACID;LABOTEST-BB LT00005570;RARECHEM BK HC P253;OTAVA-BB BB7020401717;M-NITROCINNAMIC ACID;m-Nitrocinnamic acid;Cinnamic acid, m-nitro;trans-3-Nitrocinnamic acid;3-nitro-cinnamic acid;Cinnamic acid, m-nitro-,and so on.3-nitrocinnamic acid(555-68-0) is light yellow fine crystalline powder.

CAS: 555-68-0
Molecular Formula: C₉H₇NO₄
Molecular Weight: 193.16
Molecular structure:
EINECS: 209-104-2
Melting point: 200-202 °C(lit.)
Merck: 14,6595
BRN: 1872713
ACD/LogD (pH 5.5): 0.34
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 4.6
ACD/KOC (pH 7.4): 1
H bond acceptors: 5
H bond donors: 1
Freely Rotating Bonds: 3
Index of Refraction: 1.655
Molar Refractivity: 50.25 cm³
Molar Volume: 136.8 cm³
Polarizability: 19.92 10^-24cm³
Surface Tension: 64.2 dyne/cm
Density: 1.411 g/cm³
Flash Point: 166.5 °C
Enthalpy of Vaporization: 65.32 kJ/mol
Boiling Point: 372.1 °C at 760 mmHg
Vapour Pressure: 3.39E-06 mmHg at 25°C

Uses

3-nitrocinnamic acid(555-68-0) is commonly used as pharmaceutical intermediate for organic synthesis.

Toxicity Data With Reference

RTECS: GE0352000

Safety Profile

Hazard Codes: Xi

Risk Statements: 36/37/38 (36/37/38: Irritating to eyes, respiratory system and skin)
Safety Statements: 22-24/25 (22: Do not breathe dust 24/25: Avoid contact with skin and eyes)
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29163900