1,4-Diisocyanatobenzene (HCID 61009)

概要

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

名称と識別子

優先名称: 1,4-Diisocyanatobenzene
IUPAC: 1,4-diisocyanatobenzene
現地名: 1,4-フェニレンジイソシアナート
英語名: 1,4-Phenylene diisocyanate
分子式: C8H4N2O2
分子量: 160.13

名称と別名

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

名称をさらに表示

1,4-フェニレンジイソシアナートパラフェニレンジイソシアネトパラフェニレンジイソシアネ-ト1,4-フェニレンジイソシアネートジイソシアン酸1,4-フェニレンベンゼン1,4-ジイソシアナート1,4-フェニレンイソシアナート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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.5
極性表面積: 58.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 205

実験および物理化学的性質

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)

物理化学的性質

融点: 96 · 96-99 °C (lit.)
沸点: 260 °C · 260 °C (lit.)
比重(密度): 1.3848 · 1.3848 (rough estimate)
蒸気圧: 0.01 mm · <0.01 mm Hg ( 20 °C)
屈折率: 1.49 · 1.4900 (estimate)
闪点: 230 °F · >230 °F
溶解性: THF：可溶
外見: powder to crystal
色: White to Light yellow
水溶解度: 130 mg/L · 130mg/L at 20℃
安定性: 安定。可燃性。強酸化剤、強塩基、強酸、アルコール、アミンとは相容れない。湿気に敏感。
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 データベース: 104 · 104-49-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1,4-diisocyanato-(104-49-4)
EPAの化学物質情報: 1 · 1,4-Phenylene diisocyanate (104-49-4)

化学的性質

化学的特性white to light yellow crystals

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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

安全と保護具

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 件

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 件

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 件

0.22 [mg/m3]

2.4 [mg/m3]

14 [mg/m3]

Personal Protective Equipment (PPE) · 1 件

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)

安全データ

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
化審法: (3)-2215
hazard_code: Xn,C
safety_code: 22-26-36/37-45-36/37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 2 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

用途と製造

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

Industry UsesIntermediate

General Manufacturing Information · 2 件

Paper Manufacturing

Benzene, 1,4-diisocyanato-: ACTIVE

応用分野 · 2 件

使用1,4-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

一般的な説明White crystals or pale yellow chunky solid. Pungent odor.