シクロヘキサン-1,4-ジイルビス(メチレン)ジイソシアナート

1,4-Bis(isocyanatomethyl)cyclohexane

HCID 61504CAS 10347-54-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C=NCC1CCC(CN=C=O)CC1
InChIKey: ROHUXHMNZLHBSF-UHFFFAOYSA-N
分子式: C10H14N2O2
平均分子量: 194.23 g/mol
単同位体質量: 194.10552769

名称と識別子

優先名称: 1,4-Bis(isocyanatomethyl)cyclohexane
IUPAC: 1,4-bis(isocyanatomethyl)cyclohexane
現地名: シクロヘキサン-1,4-ジイルビス(メチレン)ジイソシアナート
英語名: 1,4-bis(isocyanatomethyl)cyclohexane
分子式: C10H14N2O2
分子量: 194.23

名称と別名

1,4-BIS(ISOCYANATOMETHYL)CYCLOHEXANE10347-54-3EINECS 233-757-21,4-Bis(aminomethyl)cyclohexane diisocyanate1,4-Cyclohexane bis(methylisocyanate)Cyclohexane, 1,4-bis(isocyanatomethyl)-DTXSID2065046RefChem:73143DTXCID5032810233-757-21,4-Bis(methylisocyanate)cyclohexaneSCHEMBL44332

名称をさらに表示

[(1,4-シクロヘキサンジイル)ビスメチレン]ジイソシアナート1,4-ジメチルシクロヘキサン-ω,ω'-ジイソシアナートシクロヘキサン-1,4-ジイルビス(メチレン)ジイソシアナート1,4-ビス(イソシアナトメチル)シクロヘキサン[(シクロヘキサン-1,4-ジイル)ビスメチレン]ビスイソシアナート1,4-シクロヘキサンジイルビス(メチレン)ジイソシアナート1,4-ビス(メチルイソシアネート)シクロヘキサンCYCLOHEXANE,1,4-BIS(ISOCYANATOMETHYL)-1,4-Cyclohexanebis(methylene isocyanate)[(1,4-Cyclohexanediyl)bismethylene]diisocyanate[(Cyclohexane-1,4-diyl)bismethylene]bisisocyanate

1,4-Bis(methylisocyanate)cyclohexane [Diisocyanates]SCHEMBL1081546SCHEMBL1081557ROHUXHMNZLHBSF-AOOOYVTPSA-NROHUXHMNZLHBSF-MGCOHNPYSA-N1,4-diisocyanato methylcyclohexaneDTXSID6010315011,4-bis(isocyanatomethyl)-cyclohexane

データベース識別子

CAS: 10347-54-3、98458-83-4
PubChem CID: 61504
DTXSID: DTXSID2065046
EC Number: 233-757-2、825-609-6
Nikkaji: J173.799F、J3.483.313C、J3.676.225J

物性

構造計算による物性

XLogP: 3.5
極性表面積: 58.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 229

物理化学的性質

沸点: 294 ℃ · 294℃
比重(密度): 1.14 · 1.14
闪点: 119 ℃ · 119℃
EPAの化学物質情報: 1 · 1,4-Bis(isocyanatomethyl)cyclohexane (10347-54-3)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P331, P332+P317, P333+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 94 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory InformationStatus: Active Update: 11-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26702

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 · 1 件

Isocyanates and thioisocyanates, such as 1,4-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)].