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1,4-Diisocyanatobenzene

HCID 61009
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
104-49-4
표준 SMILES
O=C=Nc1ccc(N=C=O)cc1
InChIKey
ALQLPWJFHRMHIU-UHFFFAOYSA-N
분자식
C8H4N2O2
평균 분자량
160.13 g/mol
단동위원소 질량
160.02727737

개요

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

이름 및 식별자

우선 이름
1,4-Diisocyanatobenzene
IUPAC
1,4-diisocyanatobenzene
영어명
1,4-Phenylene diisocyanate
분자식
C8H4N2O2
분자량
160.13

이름 및 동의어

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

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
3.5
극성 표면적
58.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
4
회전 가능 결합 수
2
무거운 원자 수
12
형식 전하
0
복잡도
205

실험 및 물리화학적 성질

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)
Physical Description · 2건

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

Other Solid

물리화학적 성질

녹는점
96 · 96-99 °C (lit.)
끓는 점
260 °C · 260 °C (lit.)
밀도
1.3848 · 1.3848 (rough estimate)
증기압
0.01 mm · <0.01 mm Hg ( 20 °C)
굴절률
1.49 · 1.4900 (estimate)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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
Reactivity Profile1,4-PHENYLENE DIISOCYANATE is sensitive to moisture. This chemical is incompatible with water, strong acids, strong alkalis, strong oxidizers, alcohol, amines and other hydrogen compounds. (NTP, 1992)

화학 및 산업

용도 및 제조

U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediate
General Manufacturing Information · 2건

Paper Manufacturing

Benzene, 1,4-diisocyanato-: ACTIVE

응용 분야 · 2건

용도1,4-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

일반 설명White crystals or pale yellow chunky solid. Pungent odor.

상·하류 제품 정보

하류 제품

1,1'-(p-phenylene)bis(urea)

관련 반응

39건
반응 기록 만들기
HRID 240809 반응식
HRID 240809반응물로uspto-grants-2014_02
HRID 327381 반응식
HRID 327381반응물로uspto-grants-1993_12
HRID 349260 반응식
HRID 349260반응물로uspto-grants-2007_02
HRID 365229 반응식
HRID 365229생성물로반응물로uspto-grants-2000_10
HRID 368292 반응식
HRID 368292반응물로uspto-grants-2000_10
HRID 372943 반응식
HRID 372943반응물로uspto-grants-1992_11
HRID 436725 반응식
HRID 436725반응물로uspto-grants-1977_06
HRID 446635 반응식
HRID 446635반응물로uspto-grants-2013_07
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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인화점
230 °F · >230 °F
용해도
THF: 용해 가능
물리적 상태
powder to crystal
색상
흰색에서 밝은 노란색
수용성
130 mg/L · 130mg/L at 20℃
안정성
안정적인. 타기 쉬운. 강한 산화제, 강알칼리, 강산, 알코올, 아민과 호환되지 않습니다. 수분에 민감합니다.
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℃
NIST
1 · Benzene, 1,4-diisocyanato-(104-49-4)
EPA
1 · 1,4-Phenylene diisocyanate (104-49-4)

화학적 성질

white to light yellow crystals

Air and Water ReactionsReacts slowly with water to form CO2
Hazard Classes and CategoriesAcute Tox. 4 (23.9%)

안전 및 보호

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 · 1건

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 · 1건

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) · 3건

0.22 [mg/m3]

2.4 [mg/m3]

14 [mg/m3]

Personal Protective Equipment (PPE) · 1건

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)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
CZ6150000
ridadr
UN 2811 6.1/PG 3
HS 번호
29291010
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
포장분류
III
위험 등급
6.1
Hazard Classifications
Acute Tox. 2 InhalationAquatic Chronic 2Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1
스토리지 클래스
6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials