3-Nitrophthalic acid (HCID 69043)

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 3-Nitrophthalic acid
IUPAC: 3-nitrophthalic acid
Lokaler Name: 3-Nitrophthalsure
Englischer Name: 3-Nitrophthalic acid
Summenformel: C8H5NO6
Molmasse: 211.13

Namen und Synonyme

3-Nitrophthalic acid603-11-2Phthalic acid, 3-nitro-1,2-Benzenedicarboxylic acid, 3-nitro-MC7W4GB97CNSC-3120DTXSID9060528RefChem:95046DTXCID1042786210-030-83-nitrobenzene-1,2-dicarboxylic acid3-Nitrophthalicacid

Weitere Namen anzeigen

3-NPAo-Nitrophthalic acidPomalidomide Impurity 8NSC 3120AKOS B0287343-nitrophthalic3-nitro-phthalateRARECHEM AL BO 0803

3-nitro-phthalic acidMFCD00007138Pomalidomide Impurity 5m-Nitrophthalic acid3-Nitro-1,2-benzenedicarboxylic acidUNII-MC7W4GB97CSCHEMBL304456STR03241

Datenbank-Bezeichner

CAS: 603-11-2
PubChem CID: 69043
DTXSID: DTXSID9060528
UNII: MC7W4GB97C
EC Number: 210-030-8
Nikkaji: J3.288.228E、J62.025D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 120 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 296

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids

Vapor Pressure0.00000018 [mmHg]

Physical DescriptionOff-white powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 210 °C · 210 °C (dec.) (lit.)
Siedepunkt: 350.79 °C · 350.79°C (rough estimate)
Dichte: 1.6342 · 1.6342 (rough estimate)
Dampfdichte: 7.3 · 7.3 (vs air)
Brechungsindex: 1.5282 · 1.5282 (estimate)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 5 %, · water: soluble5%, clear to slightly hazy, colorless to faint yellow or tan
pka: 1 · pK1:1.88 (25°C)
Aggregatzustand: Powder
Farbe: Off-white to light yellow
Wasserlöslichkeit: 20 g/L · 20 g/L (25 ºC)
Decomposition: 216 °C · 216 °C
BRN: 2054269 · 2054269
Stabilität: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: KFIRODWJCYBBHY-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(c1C(O)=O)[N+]([O-])=O
CAS Datenbank: 603 · 603-11-2(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Nitrophthalic acid(603-11-2)
EPA chemische Informationen: 3 · 3-Nitrophthalic acid (603-11-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 87 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1,2-Benzenedicarboxylic acid, 3-nitro-

Status: Active Update: 06-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21660

3-Nitrophthalic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 3-Nitrobenzoic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29173980
risk_code: 36/37/38-41
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/39-37/39-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,2-Benzenedicarboxylic acid, 3-nitro-: ACTIVE

Anwendungen

Verwenden3-Nitrophthalic Acid is a useful chemical in organic synthesis. It is also an impurity of Apremilast.

Darstellung · 1 Eintrag

synthetischePhthalic anhydride was added to concentrated sulfuric acid, stirring under the passage of water vapor heating to 80 °C, fuming nitric acid was added dropwise, the reaction temperature to maintain 100-110°C, add the end of the heat above 110°C for 2h, placed in the overnight pour into the water, and filtered. The filter cake was recrystallized with water to obtain 3-Nitrophthalic acid. Yield of about 30%.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

Candesartan 5-Amino-1,2,3,4-tetrahydrophtha-lazin-1,4-dion 2-Amino-6-nitrobenzoic acid 3-Nitrophthalsureanhydrid 3-Chlorophthalic anhydride 3-Nitrophthalonitrile 2-Bromo-3-nitroaniline 2-Amino-3-nitrobenzamide Dimethyl 3-nitrophthalate Ethyl-2-Ethoxy-1-[[(2'-(1h-Tetrazol-5-Yl)Biphenyl-4-Yl)Methyl]Benzimidazole]-7-Carboxylate Ethyl-3-Amino-2-[(2'-Cyanoiphenyl-4-yl) Methyl]-Amino Benzoate 4-Nitrophthalsure

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

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Zugehörige Reaktionen

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HRID 32779als Eduktuspto-grants-2008_09

HRID 55749als Eduktuspto-grants-2016_09

HRID 66395als Eduktuspto-grants-1978_12

HRID 92475als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 176059als EduktTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 277459als Eduktuspto-grants-2002_03

HRID 277472als Eduktuspto-grants-2002_03

HRID 299851als EduktTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

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