1,3-Diisocyanatobenzene
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기본 정보
- CAS
123-61-5- 표준 SMILES
O=C=Nc1cccc(N=C=O)c1- InChIKey
VGHSXKTVMPXHNG-UHFFFAOYSA-N- 분자식
- C8H4N2O2
- 평균 분자량
- 160.13 g/mol
- 단동위원소 질량
- 160.02727737
이름 및 식별자
- 우선 이름
- 1,3-Diisocyanatobenzene
- IUPAC
- 1,3-diisocyanatobenzene
- 영어명
- 1,3-Phenylene diisocyanate
- 분자식
- C8H4N2O2
- 분자량
- 160.13
이름 및 동의어
1,3-Phenylene diisocyanate123-61-51,3-DiisocyanatobenzeneBenzene, 1,3-diisocyanato-m-Phenylene diisocyanateBenzene 1,3-diisocyanateNacconate 400m-Phenylene isocyanateBenzene, m-diisocyanato-Benzene-1,3-diisocyanateISOCYANIC ACID, m-PHENYLENE ESTERNSC 511721
이름 더 보기
nacconate400m-phenyleneisocyanate1,3-diisocyanato-benzen
EINECS 204-637-7B44H9MFH1SBRN 0776957AI3-28286NSC-511721DTXSID9044792mPhenylene isocyanateBenzene, mdiisocyanato
데이터베이스 식별자
- CAS
123-61-5- PubChem CID
- 31262
- DTXSID
DTXSID9044792- UNII
- B44H9MFH1S
- EC Number
- 204-637-7
- Nikkaji
- J49.698G
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
- 215
실험 및 물리화학적 성질
PolymersPlastics & Rubber -> Diisocyanates
Physical DescriptionWhite solid with an irritating odor; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 49 · 49-51 °C(lit.)
- 끓는 점
- 121 °C25 · 121 °C25 mm Hg(lit.)
- 밀도
- 1.3848 · 1.3848 (rough estimate)
- 굴절률
- 1.49 · 1.4900 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- powder to lump
- 색상
- 크리스탈
- 수용성
- 뜨거운 벤젠에 용해됩니다. 물에서 가수분해됩니다.
- BRN
- 776957 · 776957
- InChI
- 1S/C8H4N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
- InChIKey
- VGHSXKTVMPXHNG-UHFFFAOYSA-N
- SMILES
- O=C=Nc1cccc(c1)N=C=O
- EPA
- 1 · 1,3-Phenylene diisocyanate (123-61-5)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (10.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Health HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Hazards Summary
Intravenous LD50 (mouse) = 5,600 mg/kg; [RTECS] Hydrolyzed by water; A skin and strong eye irritant; May cause respiratory sensitization; Toxic by ingestion and inhalation; [Alfa Aesar MSDS] A lachrymator; [Sigma-Aldrich MSDS] See DIISOCYANATES.
Reactive GroupIsocyanates and Isothiocyanates
Reactivity Profile
Isocyanates and thioisocyanates, such as 1,3-PHENYLENE DIISOCYANATE, are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzene, 1,3-diisocyanato-: ACTIVE
관련 반응
16건
화합물 노트
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