기본 정보
- 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
이름 더 보기
데이터베이스 식별자
- CAS
104-49-4- PubChem CID
- 61009
- DTXSID
DTXSID3025883- UNII
- OKE64XZR2L
- EC Number
- 203-207-6
- Nikkaji
- J113.009I
물성
구조 계산 물성
- 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
Physical Description
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)
- 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
안전 및 규제
GHS 분류
GHS Classification
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
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
안전 및 보호
First Aid
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
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.
Protective Action Criteria (PAC)
0.22 [mg/m3]
2.4 [mg/m3]
14 [mg/m3]
Personal Protective Equipment (PPE)
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
화학 및 산업
용도 및 제조
General Manufacturing Information
Paper Manufacturing
Benzene, 1,4-diisocyanato-: ACTIVE
응용 분야
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
공급사50 곳
관련 반응
연결된 노트
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