3-Nitrocinnamic acid

HCID 687126CAS 1772-76-5

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Grundinformationen

Standard-SMILES: O=C(O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: WWXMVRYHLZMQIG-SNAWJCMRSA-N
Summenformel: C9H7NO4
Durchschnittliche Molmasse: 193,16 g/mol
Monoisotopische Masse: 193,0375077

Überblick

3-nitrocinnamic acid is a C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. It is functionally related to a trans-cinnamic acid.

Namen und Bezeichner

Bevorzugter Name: 3-Nitrocinnamic acid
IUPAC: (E)-3-(3-nitrophenyl)prop-2-enoic acid
Englischer Name: 3-Nitrocinnamic acid
Summenformel: C9H7NO4
Molmasse: 193.16

Namen und Synonyme

3-Nitrocinnamic acid555-68-0m-Nitrocinnamic acid1772-76-5trans-3-Nitrocinnamic acid(2E)-3-(3-nitrophenyl)prop-2-enoic acid3-Nitrobenzenepropenoic acidCinnamic acid, m-nitro3-(3-nitrophenyl)acrylic acid(2E)-3-(3-nitrophenyl)acrylic acid2-Propenoic acid, 3-(3-nitrophenyl)-, (2E)-CCRIS 1667

Weitere Namen anzeigen

AKOS B004090RARECHEM BK HC P253OTAVA-BB BB7020401717LABOTEST-BB LT00005570(E)-m-Nitrocinnamic acidTRANS-3-(3-NITROPHENYL)PROPENOIC ACID

Cinnamic acid, m-nitro-(E)-3-(3-Nitrophenyl)-2-propenoic acid(e)-3-nitrocinnamic acidNSC 5408EINECS 209-104-23-(3-Nitrophenyl)-2-propenoic acidtrans-3-(3-Nitrophenyl)acrylic acidAI3-08847

Datenbank-Bezeichner

CAS: 1772-76-5、555-68-0
PubChem CID: 687126
DTXSID: DTXSID40901345
ChEMBL: CHEMBL1771753
ChEBI: CHEBI:60706
UNII: Z5WU65J930
EC Number: 209-104-2
Nikkaji: J9.876K、J95.669D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 256

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionOff-white odorless powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 200 · 200-202 °C(lit.)
Siedepunkt: 75 · 75-76 °C(Press: 0.35 Torr)
Dichte: 1.411 · 1.411±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
Löslichkeit: slightly sol. in Alcohol
Aggregatzustand: powder to crystal
pka: 4.13 · 4.13±0.10(Predicted)
Farbe: White to Light yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2-Propenoic acid, 3-(3-nitrophenyl)-, (E)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses ataxia, changes in motor activity, and rigidity in intraperitoneal lethal-dose studies of mice (lethal-dose > 250 mg/kg); [RTECS] A genotoxic nitro compound. [ChemIDplus] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)