1,3-BIS(이소시아나토메틸)시클로헥산

1,3-BIS(이소시아나토메틸)시클로헥산 · 1,3-bis(isocyanatomethyl)-cyclohexan · 1,3-Bis(isocyanatomethyl)cyclohexane · CYCLOHEXANE,1,3-BIS(ISOCYANATOMETHYL)- · ? 1,3-bis(isocyanate-methyl)cyclohexane, · 1,3-Bis(isocyanatoMethyl)cyclohexane H6XDI/ 1,3-Bis(isocyanatomethyl)cyclohexane · 1,3-Cyclohexanediylbis(methylene)diisocyanate · (1,3-Cyclohexanediylbismethylene)bisisocyanate

https://huagongshe.com/ko/chemical/53172

식별자 및 물리적 특성

CAS No.	38661-72-2
분자식	C10H14N2O2
평균 분자량	194.23 g/mol
단동위원소 질량	194.10552769 g/mol
SMILES	O=C=NCC1CCCC(CN=C=O)C1
InChIKey	XSCLFFBWRKTMTE-UHFFFAOYSA-N
PubChem CID	53172
ChEMBL	CHEMBL3184736
EC No.	609-567-4
DTXSID	DTXSID6044933
현지명	1,3-BIS(이소시아나토메틸)시클로헥산

화학 및 물리적 성질

XLogP	3.7
극성 표면적	58.9
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	4
무거운 원자 수	14
형식 전하	0
복잡도	239
Food Contact Substances	FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
끓는 점	294.4±13.0 °C(Predicted)
밀도	1.101 g/mL at 25 °C (lit.)
증기압	0.4 mm Hg ( 98 °C)
굴절률	n20/D 1.485(lit.)
인화점	>230 °F
저장 조건	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(분배 계수)	3.92 at 25℃ and pH7
EPA	1,3-Bis(methylisocyanate)cyclohexane (38661-72-2)

안전 및 규제

GHS 분류	DangerH302 (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.
규제 정보	Chemical: Cyclohexane, 1,3-bis(isocyanatomethyl)-Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27064
운송 라벨(DOT)	Poison
화재 위험	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
건강 유해성	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
반응성 그룹	Isocyanates 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)].
Air and Water Reactions	No rapid reaction with air. No rapid reaction with water.
Hazard Classes and Categories	Acute Tox. 4 (98.3%)
소화	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
응급 처치	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
비화재 누출 대응	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Isolation and Evacuation	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Personal Protective Equipment (PPE)	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
운송 번호(UN)	UN 2206 6.1/PG 3
관세 코드	29291090
위험 문구(R)	20/21/22-36/37/38
위험 표시	Xn
안전 문구(S)	23-26-36/37/39-45
포장분류	III
위험 등급	6.1(b)Acute Tox. 2 InhalationAcute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1A
저장 분류	6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials