イソシアン酸3-クロロ-4-メチルフェニル

イソシアン酸3-クロロ-4-メチルフェニル · (3-クロロ-4-メチルフェニル)イソシアナート · 3-クロロ-4-メチルフェニルイソシアナート · 2-クロロ-4-イソシアナト-1-メチルベンゼン · イソシアン酸3-クロロ-4-メチルフェニル, 98% · 3-Chlor-p-tolylisocyanat · 3-chloro-p-tolyl isocyanate · 2-CHLORO-4-ISOCYANATO-TOLUENE

https://huagongshe.com/ja/chemical/62832

識別子と物理属性

CAS No.	28479-22-3
分子式	C8H6ClNO
平均分子量	167.59 g/mol
単同位体質量	167.01379149 g/mol
SMILES	Cc1ccc(N=C=O)cc1Cl
InChIKey	UKTKKMZDESVUEE-UHFFFAOYSA-N
PubChem CID	62832
EC No.	249-050-7
DTXSID	DTXSID5067390
現地名	イソシアン酸3-クロロ-4-メチルフェニル

化学・物理的性質

XLogP	4.4
極性表面積	29.4
水素結合供与体数	0
水素結合受容体数	2
回転可能結合数	1
重原子数	11
形式電荷	0
複雑度	177
物質分類	Flammable agents - 2nd degree
Physical Description	3-chloro-4-methylphenyl isocyanate appears as a colorless liquid with an acrid odor. Denser than water. Contact may irritate skin, eyes and mucous membranes. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.
融点	20-24℃
沸点	107 °C/3 mmHg (lit.)
密度	1.224 g/mL at 25 °C (lit.)
蒸気圧	13.5Pa at 25℃
屈折率	n20/D 1.557(lit.)
引火点	229 °F
貯蔵条件	2-8°C
外観・状態	液体または低融点固体
色	無色～黄色
BRN	2690771
InChI	1S/C8H6ClNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
InChIKey	UKTKKMZDESVUEE-UHFFFAOYSA-N
SMILES	Cc1ccc(cc1Cl)N=C=O
LogP（分配係数）	3.78
CAS データベース	28479-22-3(CAS DataBase Reference)
EPAの化学物質情報	3-Chloro-4-methylphenyl isocyanate (28479-22-3)

化学的特性

Chloromethyl phenyl isocyanate is a colorless to yellow liquid or beige, low-melting solid. Acrid odor.

安全性と法規制

GHS 分類	DangerH302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
規制情報	Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/1895The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
輸送ラベル（DOT）	Poison
火災危険	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:· Combustible material: may burn but does not ignite readily.
健康有害性	Excerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:· TOXIC and/or CORROSIVEinhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.
輸送番号・ガイド（DOT）	2236 1563428 156
反応性グループ	Isocyanates and Isothiocyanates
Reactivity Alerts	Water-Reactive
Reactivity Profile	Isocyanates and thioisocyanates, such as 3-CHLORO-4-METHYLPHENYL ISOCYANATE, 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)].

用途

使用

3-Chloro-4-methylphenyl isocyanate may be used in the synthesis of the following urea compounds:1-(1-(1-adamantyl)methyl)-3-(3-chloro-4-methylphenyl)urea1-(3-chloro-4-methylphenyl)-3-heptylurea1-(3-chloro-4-methylphenyl)-3-cyclooctylurea1-(3-chloro-4-methylphenyl)-3-(3-fluorobenzyl)urea1-(3-chloro-4-methylphenyl)-3-(4-phenylbutan-2-yl)urea

一般的な説明

A colorless liquid with an acrid odor. Denser than water. Contact may irritate skin, eyes and mucous membranes. Flash point 132°F. Toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.