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HCID 106924作成日：2026年11月1日

1,3,5-トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオン

1,3,5-トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオン · 2,4,6-トリオキソヘキサヒドロ-1,3,5-トリアジン-1,3,5-トリイルトリス[メチレン(3,5,5-トリメチルシクロヘキサン-3,1-ジイル)]トリイソシアナート · 1,3,5-トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジン-2,4,6-トリオン · 1,3,5-トリス(1,3,3-トリメチル-5-イソシアナトシクロヘキシルメチル)ヘキサヒドロ-1,3,5-トリアジン-2,4,6-トリオン · トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジナン-2,4,6-トリオン · Einecs 267-445-2 · IPDIISOCYANURATE · N,N',N''-Tris(5-isocyanato-1,3,3-trimethylcyclohexylmethyl)-2,4,6-triketohexahydrotriazine

https://huagongshe.com/ja/chemical/106924

1,3,5-トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオンの分子構造式

識別子と物理属性

CAS No.	67873-91-0
分子式	C36H54N6O6
平均分子量	666.8 g/mol
単同位体質量	666.41048346 g/mol
SMILES	CC1(C)CC(N=C=O)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1
InChIKey	BPRIYMTXVBEDNJ-UHFFFAOYSA-N
PubChem CID	106924
EC No.	267-445-2
DTXSID	DTXSID70867369
現地名	1,3,5-トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオン

化学・物理的性質

XLogP	9.9
極性表面積	149
水素結合供与体数	0
水素結合受容体数	9
回転可能結合数	9
重原子数	48
形式電荷	0
複雑度	1,260
Food Contact Substances	FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical Description	Triisocyanatoisocyanurate of isophoronediisocyanate, solution (70%) appears as a clear to light colored liquid. Exposure to this material should be avoided. Used to make other chemicals.
沸点	692.0±20.0 °C(Predicted)
密度	1.20±0.1 g/cm3(Predicted)
pKa（酸解離定数）	-2.20±0.20(Predicted)
EPAの化学物質情報	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]- (67873-91-0)

安全性と法規制

輸送ラベル（DOT）	Poison Flammable Liquid
火災危険	Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
健康有害性	Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
反応性グループ	Isocyanates and Isothiocyanates
Reactivity Profile	Isocyanates and thioisocyanates, such as TRIISOCYANATOISOCYANURATE OF ISOPHORONEDIISOCYANATE, 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.
Air and Water Reactions	Flammable.
消火	Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
応急処置	Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
非火災時の漏出対応	Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Isolation and Evacuation	Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Personal Protective Equipment (PPE)	Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
TSCA 収載状態	TSCA listed

1,3,5-トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオン

識別子と物理属性

CAS No.

67873-91-0

分子式

C36H54N6O6

平均分子量

666.8 g/mol

単同位体質量

666.41048346 g/mol

SMILES

CC1(C)CC(N=C=O)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1

InChIKey

BPRIYMTXVBEDNJ-UHFFFAOYSA-N

PubChem CID

106924

EC No.

267-445-2

DTXSID

DTXSID70867369

現地名

1,3,5-トリス[(5-イソシアナト-1,3,3-トリメチルシクロヘキシル)メチル]-1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオン

化学・物理的性質

XLogP

9.9

極性表面積

149

水素結合供与体数

水素結合受容体数

回転可能結合数

重原子数

形式電荷

複雑度

1,260

Food Contact Substances

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

Physical Description

Triisocyanatoisocyanurate of isophoronediisocyanate, solution (70%) appears as a clear to light colored liquid. Exposure to this material should be avoided. Used to make other chemicals.

沸点

692.0±20.0 °C(Predicted)

密度

1.20±0.1 g/cm3(Predicted)

pKa（酸解離定数）

-2.20±0.20(Predicted)

EPAの化学物質情報

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]- (67873-91-0)

安全性と法規制

輸送ラベル（DOT）

Poison Flammable Liquid

火災危険

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

健康有害性

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

反応性グループ

Isocyanates and Isothiocyanates

Reactivity Profile

Isocyanates and thioisocyanates, such as TRIISOCYANATOISOCYANURATE OF ISOPHORONEDIISOCYANATE, 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.

Air and Water Reactions

Flammable.

消火

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

応急処置

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

非火災時の漏出対応

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

Isolation and Evacuation

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

Personal Protective Equipment (PPE)

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:

TSCA 収載状態

TSCA listed