イソフタロニトリル

Isophthalonitrile

HCID 12276CAS 626-17-5

基本情報

標準SMILES
N#Cc1cccc(C#N)c1
InChIKey
LAQPNDIUHRHNCV-UHFFFAOYSA-N
分子式
C8H4N2
平均分子量
128.13 g/mol
単同位体質量
128.03744813

概要

M-phthalodinitrile appears as white, crystalline or flaky solid with an almond-like odor. mp: 161-162 °C (sublimes) Density 1.28 g/cm3 (at 25 °C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.

名称と識別子

優先名称
Isophthalonitrile
IUPAC
benzene-1,3-dicarbonitrile
現地名
イソフタロニトリル
英語名
1,3-Dicyanobenzene
分子式
C8H4N2
分子量
128.13

名称と別名

Isophthalonitrile1,3-DICYANOBENZENE626-17-51,3-BenzenedicarbonitrileIsophthalodinitrilem-Dicyanobenzene3-Cyanobenzonitrilem-Phthalodinitrile1,3-Benzodinitrilem-BenzenedinitrileIsoftalonitrilIsoftalodinitril
名称をさらに表示
イソフタロニトリル1,3-ベンゼンジカルボニトリルm-ジシアノベンゼンベンゼン-1,3-ジカルボニトリル1,3-ジシアノベンゼンm-フタロジニトリルm-フタロニトリル1,3ベンゼンジカルボニトリルイソフタロジニトリル1,3-ジシアノベンゼン[別名:イソフタロニトリル]メタ‐ジシアノベンゼンメタジシアンベンゼンDCBIPNBENZENE-1,3-DICARBONITRILEM-PHTHALONITRILE
1,3-BenzendikarbonitrilNitril kyseliny isoftaloveDinitrile of isophthalic acidDTXSID7027259m-PDNNSC 878801,3-BIS(CYANO)BENZENEMETA-DICYANOBENZENE

データベース識別子

CAS
626-17-5
PubChem CID
12276
DTXSID
DTXSID7027259
ChEMBL
CHEMBL3182143
ChEBI
CHEBI:38218
UNII
7G36N0292W
EC Number
210-933-7
Nikkaji
J2.092C

物性

構造計算による物性

XLogP
0.8
極性表面積
47.6 Ų
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
0
重原子数
10

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP · 2 件

0.39

0.8

OdorAlmond-like odor.
Density · 4 件

4.42 (NIOSH, 2024) - Denser than water; will sink

1.3 g/cm³

4.42

4.42

物理化学的性質

融点
163 · 163-165 °C(lit.)
沸点
288 °C · 288 °C
比重(密度)
0 · 0,992 g/cm3
蒸気圧
13.332 Pa · 13.332Pa at 50℃
屈折率
1.6231 · 1.6231 (estimate)
闪点
288 °C · 288°C

化学的性質

化学的特性off-white to light brown solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

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

P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 80 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 4 件

Chemical: 1,3-Benzenedicarbonitrile

1,3-Benzenedicarbonitrile is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzenedicarbonitrile are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 08-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30720

m-Phthalodinitrile: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

DOT LabelPoison
Fire Hazards · 2 件

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.

Health HazardsExcerpt from NIOSH Pocket Guide for m-Phthalodinitrile:
Hazards Summary · 1 件

An oral dose of 250 mg/kg causes convulsions and death in rabbits. Unlike the aliphatic nitriles, aromatic nitriles such as m-phthalodinitrile do not liberate cyanide in the body. No reports of adverse effects were found in a review of 15 years of industrial experience with this chemical. [ACGIH] An eye irritant; [ICSC] See NITRILES.

Reactive GroupNitriles

安全と保護具

Fire Fighting · 2 件

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:

Use water spray, powder, foam, carbon dioxide. In case of fire: keep cylinder cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest.

Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Refer for medical attention .

First Aid · 2 件

Excerpt from NIOSH Pocket Guide for m-Phthalodinitrile:

(General first aid procedures)

Safe StorageSeparated from strong oxidants and food and feedstuffs.
Nonfire Spill ResponseExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Spillage DisposalPersonal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting.

毒性情報

Target OrgansEyes, skin, central nervous system
Exposure Routesinhalation, skin absorption, ingestion, skin and/or eye contact
Signs and Symptoms · 4 件

Cough.

Redness.

Diarrhoea.

headache, nausea, confusion; In Animals: irritation eyes, skin

Non-Human Toxicity Excerpts · 1 件

DERMAL TOXICITY STUDIES IN RABBITS WERE CARRIED FOR 21 DAYS /USING/ DERMAL APPLICATIONS OF 0.5, 1.0 & 2.0 G/KG...WHICH WAS LEFT IN CONTACT WITH INTACT & ALSO ABRADED SKIN FOR 6 HR/DAY, 5 DAYS/WK, FOR 3 CONSECUTIVE WK. OCCASIONAL SLIGHT SKIN REACTIONS OBSERVED. SOME CHANGES...IN ORGAN SIZE...AT THE TWO HIGH DOSE LEVELS & SOME LOSS OF BODY WT IN FEMALES AT HIGHEST DOSAGE.

Probable Routes of Human Exposure · 1 件

NO REPORTS OF ADVERSE EFFECTS WERE REPORTED IN 15-YR REVIEW OF INDUSTRIAL EXPERIENCE WITH M-PHTHALODINITRILE. THE PROBABLE REASON FOR LACK OF SYSTEMIC EFFECTS OF IPN IS THAT AROMATIC, UNLIKE ALIPHATIC, NITRILES DO NOT LIBERATE CYANIDE IN THE BODY.

Toxicity DataLC50 (rat) > 8,970 mg/m3/1h

安全データ

OEB
B
OEL
TWA: 5 mg/m3
wgk
1
tsca
TSCA listed
rtecs
CZ1900000
ridadr
2811

化学と産業

用途と製造

Uses · 2 件

Used in the production of polyurethane coatings and tetrachloroisophthalonitrile; [ACGIH]

CHEM INT FOR AMINES-EG, M-XYLENEDIAMINE

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 3 件

2022: 81,000 lb

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1980) PROBABLY GREATER THAN 2.27X10+6 GRAMS

Industry UsesIntermediate
Methods of ManufacturingVAPOR PHASE AMMOXIDATION OF M-XYLENE WITH AMMONIA
応用分野 · 4 件

用途農薬の原料、メタキシレンジアミン(MXDA)の原料

説明1,3-Dicyanobenzene appears as white, crystalline or flaky solid with an almond-like odor. mp: 161-162 °C (sublimes) Density 1.28 g/cm3 (at 25 °C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.

使用1,3-Dicyanobenzene was used in the synthesis of oxazolines and 1,3-bis-(4,4-dimethyl-2-oxazolinyl)benzene.

一般的な説明White, crystalline or flaky solid with an almond-like odor. Mp:161-2°C (sublimes) Density 1.28 g cm-3 (at 25°C). Insoluble in water. Soluble in benzene and in acetone. Used as an intermediate in the manufacture of polyurethane paints and varnishes, pharmaceuticals, and agricultural chemicals.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
淄博泰立泽化工有限公司0533-5200592 13173271895 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

関連反応

32 件

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