5-Nitroisophthalsure

5-Nitroisophthalic acid

HCID 12069CAS 618-88-2

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey: NBDAHKQJXVLAID-UHFFFAOYSA-N
Summenformel: C8H5NO6
Durchschnittliche Molmasse: 211,13 g/mol
Monoisotopische Masse: 211,01168688

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 5-Nitroisophthalic acid
IUPAC: 5-nitrobenzene-1,3-dicarboxylic acid
Lokaler Name: 5-Nitroisophthalsure
Englischer Name: 5-Nitroisophthalic acid
Summenformel: C8H5NO6
Molmasse: 211.13

Namen und Synonyme

5-Nitroisophthalic acid618-88-25-Nitro-1,3-benzenedicarboxylic acid5-NITRO-M-PHTHALIC ACIDIsophthalic acid, 5-nitro-1,3-Benzenedicarboxylic acid, 5-nitro-1-Nitrobenzene-3,5-dicarboxylic acidDTXSID7041540G7RZ7LC76UNSC-66545DTXCID5021540RefChem:103270

Weitere Namen anzeigen

5-NIPAC8H5NO65-Nitro-isopht5-NitroisophthaL5-Nitroisophthalic a5itroIsophathalicAcidNITRO ISOPHTHALIC ACIDGronbromide impurity ANITROISOPHTHALIC-5 ACID

210-568-35-Nitrobenzene-1,3-dicarboxylic acidGlycopyrronium Bromide EP Impurity OEINECS 210-568-3MFCD00007254NSC 66545NBDAHKQJXVLAID-UHFFFAOYSA-NSC66545

Datenbank-Bezeichner

CAS: 618-88-2
PubChem CID: 12069
DTXSID: DTXSID7041540
ChEMBL: CHEMBL2179899
UNII: G7RZ7LC76U
EC Number: 210-568-3
Nikkaji: J1.049.919D、J1.258.613B、J2.148.436I、J27.654E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 120 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 274

Physikochemische Eigenschaften

Schmelzpunkt: 259 · 259-261 °C(lit.)
Siedepunkt: 350.79 °C · 350.79°C (rough estimate)
Dichte: 1.6342 · 1.6342 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 25℃
Brechungsindex: 1.5282 · 1.5282 (estimate)
Flammpunkt: 120 °C · 120°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetonitrile (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
pka: 2.81 · 2.81±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: 1.5 g/L · Soluble in water.1.5 g/L at 20°C
BRN: 1976587 · 1976587
InChI: 1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKey: NBDAHKQJXVLAID-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(O)=O
LogP: 1.1 at · 1.1 at 25℃
CAS Datenbank: 618 · 618-88-2(CAS DataBase Reference)
EPA chemische Informationen: 5 · 5-Nitroisophthalic acid (618-88-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (88.5%): 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 113 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16069

Hazard Classes and CategoriesSkin Irrit. 2 (88.5%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29173990
risk_code: 36/37/38-40
hazard_code: Xi,Xn
safety_code: 26-36-22
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-nitro-: ACTIVE

Anwendungen

Verwenden5-Nitroisophthalic acid is used as an intermediate of medicine compound and as a disperser in dyes. It is used as an intermediate in organic synthesis,agrochemical,pharmaceutical and dyestuffs etc,.