1,3-BIS(이소시아나토메틸)시클로헥산
1,3-Bis(isocyanatomethyl)cyclohexane
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기본 정보
- CAS
38661-72-2- 표준 SMILES
O=C=NCC1CCCC(CN=C=O)C1- InChIKey
XSCLFFBWRKTMTE-UHFFFAOYSA-N- 분자식
- C10H14N2O2
- 평균 분자량
- 194.23 g/mol
- 단동위원소 질량
- 194.10552769
이름 및 식별자
- 우선 이름
- 1,3-Bis(isocyanatomethyl)cyclohexane
- IUPAC
- 1,3-bis(isocyanatomethyl)cyclohexane
- 현지명
- 1,3-BIS(이소시아나토메틸)시클로헥산
- 영어명
- 1,3-Bis(isocyanatomethyl)cyclohexane
- 분자식
- C10H14N2O2
- 분자량
- 194.23
이름 및 동의어
1,3-Bis(isocyanatomethyl)cyclohexane38661-72-21,3-Bis(methylisocyanate)cyclohexaneDTXSID6044933Cyclohexane, 1,3-bis(isocyanatomethyl)-EYM450423GDTXCID4024933J173.798HRefChem:4140371,3-bis(NCOMe)cyclohexane609-567-4UNII-EYM450423G
이름 더 보기
1,3-BIS(이소시아나토메틸)시클로헥산1,3-bis(isocyanatomethyl)-cyclohexanCYCLOHEXANE,1,3-BIS(ISOCYANATOMETHYL)-? 1,3-bis(isocyanate-methyl)cyclohexane,1,3-Bis(isocyanatoMethyl)cyclohexane H6XDI/ 1,3-Bis(isocyanatomethyl)cyclohexane1,3-Cyclohexanediylbis(methylene)diisocyanate(1,3-Cyclohexanediylbismethylene)bisisocyanate1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANEPRE-POLYMER[(1,3-Cyclohexanediyl)bismethylene]bisisocyanate
13-bis(isocyanatomethyl)cyclohexaneMFCD0012994775138-76-0Takenate 6001,3-Bis(methylisocyanate)cyclohexane [Diisocyanates][3-(isocyanatomethyl)cyclohexyl]methanisocyanateISOCYANIC ACID, CYCLOHEXANE-1,3-DIYLDIMETHYLENEDI-SCHEMBL43488
데이터베이스 식별자
- CAS
38661-72-2、75138-76-0- PubChem CID
- 53172
- DTXSID
DTXSID6044933- ChEMBL
CHEMBL3184736- EC Number
- 609-567-4
- Nikkaji
- J173.798H
물성
구조 계산 물성보충 중
- XLogP
- 3.7
- 극성 표면적
- 58.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 239
실험 및 물리화학적 성질
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
물리화학적 성질
- 끓는 점
- 294.4 · 294.4±13.0 °C(Predicted)
- 밀도
- 1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
- 증기압
- 0.4 mm · 0.4 mm Hg ( 98 °C)
- 굴절률
- 20 · n20/D 1.485(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 0 · 0-10°C
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- InChI
- 1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
- InChIKey
- XSCLFFBWRKTMTE-UHFFFAOYSA-N
- SMILES
- O=C=NCC1CCCC(CN=C=O)C1
- LogP
- 3.92 at · 3.92 at 25℃ and pH7
- EPA
- 1 · 1,3-Bis(methylisocyanate)cyclohexane (38661-72-2)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Cyclohexane, 1,3-bis(isocyanatomethyl)-
Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27064
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)]:
Reactive GroupIsocyanates and Isothiocyanates
Reactivity Profile
Isocyanates and thioisocyanates, such as 1,3-BIS(METHYLISOCYANATE)CYCLOHEXANE, 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 InformationCyclohexane, 1,3-bis(isocyanatomethyl)-: ACTIVE
관련 반응
8건
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