m-Phenylendiisocyanat
1,3-Diisocyanatobenzene
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Grundinformationen
- CAS
123-61-5- Standard-SMILES
O=C=Nc1cccc(N=C=O)c1- InChIKey
VGHSXKTVMPXHNG-UHFFFAOYSA-N- Summenformel
- C8H4N2O2
- Durchschnittliche Molmasse
- 160,13 g/mol
- Monoisotopische Masse
- 160,02727737
Namen und Bezeichner
- Bevorzugter Name
- 1,3-Diisocyanatobenzene
- IUPAC
- 1,3-diisocyanatobenzene
- Lokaler Name
- m-Phenylendiisocyanat
- Englischer Name
- 1,3-Phenylene diisocyanate
- Summenformel
- C8H4N2O2
- Molmasse
- 160.13
Namen und Synonyme
1,3-Phenylene diisocyanate123-61-51,3-DiisocyanatobenzeneBenzene, 1,3-diisocyanato-m-Phenylene diisocyanateBenzene 1,3-diisocyanateNacconate 400m-Phenylene isocyanateBenzene, m-diisocyanato-Benzene-1,3-diisocyanateISOCYANIC ACID, m-PHENYLENE ESTERNSC 511721
Weitere Namen anzeigen
nacconate400m-phenyleneisocyanate1,3-diisocyanato-benzen
EINECS 204-637-7B44H9MFH1SBRN 0776957AI3-28286NSC-511721DTXSID9044792mPhenylene isocyanateBenzene, mdiisocyanato
Datenbank-Bezeichner
- CAS
123-61-5- PubChem CID
- 31262
- DTXSID
DTXSID9044792- UNII
- B44H9MFH1S
- EC Number
- 204-637-7
- Nikkaji
- J49.698G
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 3,5
- Polarare Oberfläche (TPSA)
- 58,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 215
Experimentelle und physikochemische Eigenschaften
PolymersPlastics & Rubber -> Diisocyanates
Physical DescriptionWhite solid with an irritating odor; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 49 · 49-51 °C(lit.)
- Siedepunkt
- 121 °C25 · 121 °C25 mm Hg(lit.)
- Dichte
- 1.3848 · 1.3848 (rough estimate)
- Brechungsindex
- 1.49 · 1.4900 (estimate)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- powder to lump
- Farbe
- Crystals
- Wasserlöslichkeit
- Soluble in hot benzene. Hydrolyzes in water.
- BRN
- 776957 · 776957
- InChI
- 1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (10.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Health HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Hazards Summary
Intravenous LD50 (mouse) = 5,600 mg/kg; [RTECS] Hydrolyzed by water; A skin and strong eye irritant; May cause respiratory sensitization; Toxic by ingestion and inhalation; [Alfa Aesar MSDS] A lachrymator; [Sigma-Aldrich MSDS] See DIISOCYANATES.
Reactive GroupIsocyanates and Isothiocyanates
Reactivity Profile
Isocyanates and thioisocyanates, such as 1,3-PHENYLENE DIISOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzene, 1,3-diisocyanato-: ACTIVE
Zugehörige Reaktionen
16
Notizen zur Verbindung
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