1,4-Diisocyanatobenzene (HCID 61009)

Überblick

1,4-phenylene diisocyanate appears as white crystals or pale yellow chunky solid. Pungent odor. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name: 1,4-Diisocyanatobenzene
IUPAC: 1,4-diisocyanatobenzene
Lokaler Name: p-Phenylendiisocyanat
Englischer Name: 1,4-Phenylene diisocyanate
Summenformel: C8H4N2O2
Molmasse: 160.13

Namen und Synonyme

1,4-Phenylene diisocyanate1,4-Diisocyanatobenzenep-Phenylene diisocyanateBENZENE, 1,4-DIISOCYANATO-1,4-BenzenediisocyanateUNII-OKE64XZR2LOKE64XZR2LEINECS 203-207-6NSC 94776NSC-94776Phenylene-1,4-diisocyanateDTXSID3025883

Weitere Namen anzeigen

PPDI1,4-PhenyLFLURBIPROFEN USP241,4-Phenylene diisocp-phenyleneisocyanatep-phenyl diisocyanatePhenylene diisocyanat1,4-Phenyldiisocyanate

HYDROQUINONE, DIISOCYANATERefChem:73279Isocyanic acid, p-phenylene ester (6CI,7CI,8CI)DTXCID705883ALQLPWJFHRMHIU-UHFFFAOYSA-N104-49-4p-Phenylene isocyanateIsocyanic acid, p-phenylene ester

Datenbank-Bezeichner

CAS: 104-49-4
PubChem CID: 61009
DTXSID: DTXSID3025883
UNII: OKE64XZR2L
EC Number: 203-207-6
Nikkaji: J113.009I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 58,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 205

Experimentelle und physikochemische Eigenschaften

Density1.17 at 212 °F (NTP, 1992) - Denser than water; will sink

Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)

Flash Pointgreater than 210 °F (NTP, 1992)

Boiling Point500 °F at 760 mmHg (NTP, 1992)

Melting Point201 °F (NTP, 1992)

Vapor Pressureless than 0.006 mmHg at 68 °F (NTP, 1992)

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-99 °C (lit.)
Siedepunkt: 260 °C · 260 °C (lit.)
Dichte: 1.3848 · 1.3848 (rough estimate)
Dampfdruck: 0.01 mm · <0.01 mm Hg ( 20 °C)
Brechungsindex: 1.49 · 1.4900 (estimate)
Flammpunkt: 230 °F · >230 °F
Löslichkeit: THF: soluble
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
Wasserlöslichkeit: 130 mg/L · 130mg/L at 20℃
Stabilität: Stable. Combustible. Incompatible with strong oxidising agents, strong alkalies, strong acids, alcohols, amines. Moisture sensitive.
InChI: 1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChIKey: ALQLPWJFHRMHIU-UHFFFAOYSA-N
SMILES: O=C=Nc1ccc(cc1)N=C=O
LogP: 3.19 at · 3.19 at 20℃
CAS Datenbank: 104 · 104-49-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1,4-diisocyanato-(104-49-4)
EPA chemische Informationen: 1 · 1,4-Phenylene diisocyanate (104-49-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (23.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 163 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Benzene, 1,4-diisocyanato- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,4-diisocyanato- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 05-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27776

Benzene, 1,4-diisocyanato-: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelPoison

Fire HazardsThis chemical is combustible. (NTP, 1992)

Health HazardsSYMPTOMS: Symptoms of exposure to this chemical include irritation of the skin and eyes. It also causes sensitization of the skin and lungs.

Reactive GroupIsocyanates and Isothiocyanates

Reactivity AlertsWater-Reactive

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)

First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Protective Action Criteria (PAC) · 3 Einträge

0.22 [mg/m3]

2.4 [mg/m3]

14 [mg/m3]

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29291010
RTECS-Nr.: CZ6150000
risk_code: 20/21/22-36/37/38-42-34-41-38
hazard_code: Xn,C
safety_code: 22-26-36/37-45-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 250,000 - <550,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

Paper Manufacturing

Benzene, 1,4-diisocyanato-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden1,4-Phenylene diisocyanate has been used:as croos-linking reagent to investigate the mechanism of enzyme immobilization on silanized surfacesin the synthesis of dipodal bis-urea receptor, a selective receptor for hydrogen sulfatein deposition of polyurea resists films via molecular layer deposition