Naphthalin-1,4,5,8-tetracarbonsure

1,4,5,8-Naphthalenetetracarboxylic acid

HCID 31422CAS 128-97-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
InChIKey: OLAPPGSPBNVTRF-UHFFFAOYSA-N
Summenformel: C14H8O8
Durchschnittliche Molmasse: 304,21 g/mol
Monoisotopische Masse: 304,02191722

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 1,4,5,8-Naphthalenetetracarboxylic acid
IUPAC: naphthalene-1,4,5,8-tetracarboxylic acid
Lokaler Name: Naphthalin-1,4,5,8-tetracarbonsure
Englischer Name: 1,4,5,8-Naphthalenetetracarboxylic acid
Summenformel: C14H8O8
Molmasse: 304.21

Namen und Synonyme

128-97-21,4,5,8-NAPHTHALENETETRACARBOXYLIC ACID1,4,5,8-TetracarboxynaphthaleneUNB96NX2F8DTXSID4059592RefChem:4157901,4,5,8-naptetraCOOHDTXCID0033916Naphthalene-1,4,5,8-tetracarboxylic acidTetra acidC14H8O8NSC66207

Weitere Namen anzeigen

60.0%(NMR)Synthetic dyestuff1,4,5,8-Naphthalenet1,4,5,8-naphthalenetetraformicacid1,4,5,8-Naphthalenetetracarbonic acid1,4,5,8-Naphthalenetetracarboxylicaci1,4,5, 8-naphthyltetracarboxylic acidNaphthaline-1,4,5,8-tetracarbonic acid1,4,5,8-Naphthalenetetracaboxylic Acid

NSC-66207MFCD000040121,4,5,8-naphthalene tetracarboxylic acidCHEMBL367553EINECS 204-924-7NSC 66207UNII-UNB96NX2F8BRN 0436046

Datenbank-Bezeichner

CAS: 128-97-2
PubChem CID: 31422
DTXSID: DTXSID4059592
ChEMBL: CHEMBL367553
UNII: UNB96NX2F8
EC Number: 204-924-7
Nikkaji: J60.044J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 149 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 4
Schwere Atome: 22
Formalladung: 0
Komplexität: 423

Physikochemische Eigenschaften

Schmelzpunkt: 180 °C · 180 °C
Siedepunkt: 405.05 °C · 405.05°C (rough estimate)
Dichte: 1.5387 · 1.5387 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
Wasserlöslichkeit: Soluble in water
Aggregatzustand: powder to crystal
pka: 1.03 · 1.03±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey: OLAPPGSPBNVTRF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C(C(O)=O)=CC=C2C(O)=O)=C(C(O)=O)C=C1
CAS Datenbank: 128 · 128-97-2(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,4,5,8-Naphthalenetetracarboxylic acid(128-97-2)
EPA chemische Informationen: 1 · 1,4,5,8-Naphthalenetetracarboxylic acid (128-97-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H317 (21.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Sens. 1 (21.2%)

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
hs_code: 29173990
RTECS-Nr.: QK3690000
risk_code: 36
Toxizität: mouse,LD50,oral,3800mg/kg (3800mg/kg),"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 90, 1982.
hazard_code: Xi
safety_code: 26-36