1,3-Bis(isocyanatomethyl)cyclohexane (HCID 53172)

名称と識別子

優先名称: 1,3-Bis(isocyanatomethyl)cyclohexane
IUPAC: 1,3-bis(isocyanatomethyl)cyclohexane
現地名: 1,3-ビス(イソシアナトメチル)シクロヘキサン (cis-, trans-混合物)
英語名: 1,3-Bis(isocyanatomethyl)cyclohexane
分子式: C10H14N2O2
分子量: 194.23

名称と別名

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

名称をさらに表示

1,3-ビス(イソシアナトメチル)シクロヘキサン (cis-, trans-混合物)シクロヘキサン-1,3-ジイルビスメチレンビスイソシアナート(シクロヘキサン-1,3-ジイル)ビスメチレンビスイソシアナート(1,3-シクロヘキサンジイル)ビス(メチレン)ジイソシアナートシクロヘキサン-1,3-ジイルビスメチレンジイソシアナート1,3-シクロヘキサンジイルビスメチレンジイソシアナート1,3-シクロヘキサンジイルビス(メチレン)ジイソシアナート1,3-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-1,3-ジイル)ビスメチレン]ビスイソシアナート[(シクロヘキサン-1,3-ジイル)ビスメチレン]ジイソシアナート[(1,3-シクロヘキサンジイル)ビスメチレン]ビスイソシアナート(1,3-シクロヘキサンジイルビスメチレン)ビスイソシアナート1,3-ビス(イソシアナトメチル)シクロヘキサン (MIXT. CIS & TRANS)(1,3-シクロヘキサンジイルビスメチレン)ジイソシアナートシクロヘキサン-1,3-ジイルビス(メチレン)ビスイソシアナート(シクロヘキサン-1,3-ジイルビスメチレン)ジイソシアナート(シクロヘキサン-1,3-ジイル)ビスメチレンジイソシアナート1,3-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

データベース識別子

CAS: 38661-72-2、75138-76-0
PubChem CID: 53172
DTXSID: DTXSID6044933
ChEMBL: CHEMBL3184736
EC Number: 609-567-4
Nikkaji: J173.798H

物性

構造計算による物性

XLogP: 3.7
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: 239

実験および物理化学的性質

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

物理化学的性質

沸点: 294.4 · 294.4±13.0 °C(Predicted)
比重(密度): 1.101 g/mL · 1.101 g/mL at 25 °C (lit.)
蒸気圧: 0.4 mm · 0.4 mm Hg ( 98 °C)
屈折率: 20 · n20/D 1.485(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 0 · 0-10°C
外見: clear liquid
色: Colorless to Almost colorless
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の化学物質情報: 1 · 1,3-Bis(methylisocyanate)cyclohexane (38661-72-2)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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 · 1 件

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)].

安全と保護具

Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

First AidExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:

Isolation and EvacuationExcerpt 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)]:

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 2206 6.1/PG 3
hs_code: 29291090
risk_code: 20/21/22-36/37/38
化審法: (3)-2482
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 23-26-36/37/39-45
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 4 OralAquatic Chronic 4Eye Dam. 1Resp. Sens. 1Skin Corr. 1CSkin Sens. 1A
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials