Grundinformationen
- 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
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
123-61-5- PubChem CID
- 31262
- DTXSID
DTXSID9044792- UNII
- B44H9MFH1S
- EC Number
- 204-637-7
- Nikkaji
- J49.698G
Eigenschaften
Berechnete Struktureigenschaften
- 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
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
- InChIKey
- VGHSXKTVMPXHNG-UHFFFAOYSA-N
- SMILES
- O=C=Nc1cccc(c1)N=C=O
- CAS Datenbank
- 123 · 123-61-5(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1,3-Phenylene diisocyanate (123-61-5)
Sicherheit und Regulatorisches
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
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.
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)].
Sicherheit und Schutzausrüstung
Toxikologische Informationen
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29291000
- RTECS-Nr.
- NR0150000
- risk_code
- 20/21/22-36/37/38-42
- Toxizität
- LD50 ivn-mus: 5600 mg/kg CSLNX* NX#07804
- hazard_code
- Xn
- safety_code
- 22-26-36/37
- hazard_class
- 6.1
- packing_group
- II
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
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