CAS 104-49-4 1,4-Diisocyanatobenzene (HCID 61009)

Overview

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

Names & identifiers

Preferred name: 1,4-Diisocyanatobenzene
IUPAC: 1,4-diisocyanatobenzene
English name: 1,4-Phenylene diisocyanate
Molecular formula: C8H4N2O2
Molecular weight: 160.13

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 205

Experimental & physicochemical properties

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)

Physicochemical properties

Melting point: 96 · 96-99 °C (lit.)
Boiling point: 260 °C · 260 °C (lit.)
Density: 1.3848 · 1.3848 (rough estimate)
vapor pressure: 0.01 mm · <0.01 mm Hg ( 20 °C)
refractive index: 1.49 · 1.4900 (estimate)
Flash point: 230 °F · >230 °F
solubility: THF: soluble
form: powder to crystal
color: White to Light yellow
Water Solubility: 130 mg/L · 130mg/L at 20℃
Stability: 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 DataBase Reference: 104 · 104-49-4(CAS DataBase Reference)
FDA UNII: 64 XZR2L · OKE64XZR2L
NIST Chemistry Reference: 1 · Benzene, 1,4-diisocyanato-(104-49-4)
EPA Substance Registry System: 1 · 1,4-Phenylene diisocyanate (104-49-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Danger
Hazard statements: 315 · H315-H317-H319-H330-H334-H411
Precautionary statements: 260 · P260-P273-P280-P302+P352-P304+P340+P310-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn,C
Risk Statements: 20 · 20/21/22-36/37/38-42-34-41-38
Safety Statements: 22 · 22-26-36/37-45-36/37/39
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 6150000 · CZ6150000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29291010 · 29291010
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 2 InhalationAquatic · Acute Tox. 2 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1
REACH Registrations: Active
Limited Quantities: 0.5 Kg · 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 3 items

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

Safety & protection

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 item

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 item

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 items

0.22 [mg/m3]

2.4 [mg/m3]

14 [mg/m3]

Personal Protective Equipment (PPE) · 1 item

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)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: CZ6150000
ridadr: UN 2811 6.1/PG 3
hs_code: 29291010
risk_code: 20/21/22-36/37/38-42-34-41-38
Signal word: Danger
Symbol(GHS): GHS06,GHS08,GHS09
hazard_code: Xn,C
safety_code: 22-26-36/37-45-36/37/39
hazard_class: 6.1
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
Hazard statements: H315-H317-H319-H330-H334-H411
Limited Quantities: 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 2 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1
Precautionary statements: P260-P273-P280-P302+P352-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

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

Industry UsesIntermediate

General Manufacturing Information · 2 items

Paper Manufacturing

Benzene, 1,4-diisocyanato-: ACTIVE

Applications · 2 items

Uses1,4-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

General DescriptionWhite crystals or pale yellow chunky solid. Pungent odor.