イソフタロニトリル
Isophthalonitrile
基本情報
- CAS
626-17-5- 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ｼﾞｼｱﾝﾍﾞﾝｾﾞﾝ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
- 形式電荷
- 0
- 複雑度
- 180
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
0.39
0.8
OdorAlmond-like odor.
Density
4.42 (NIOSH, 2024) - Denser than water; will sink
1.3 g/cm³
4.42
4.42
Color/Form
NEEDLES FROM ALCOHOL
Needle-like, colorless to white, crystalline, flaky solid.
Solubility
Slight (NIOSH, 2024)
SLIGHTLY SOL IN HOT WATER, VERY SOL IN HOT ALCOHOL, ETHER, BENZENE, CHLOROFORM, INSOL IN PETROLEUM ETHER
Solubility in water, g/100ml at 20 °C: 0.07
Slight
Flash Point>150 °C
Boiling Point
Sublimes (NIOSH, 2024)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
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
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.
化学と産業
用途と製造
Uses
Used in the production of polyurethane coatings and tetrachloroisophthalonitrile; [ACGIH]
CHEM INT FOR AMINES-EG, M-XYLENEDIAMINE
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
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
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,3-Benzenedicarbonitrile: ACTIVE
1,3-DICYANOBENZENE WAS AMONG COMPOUNDS PREPARED AND TESTED FOR ANTIINFLAMMATORY ACTIVITY.
THE RECOMMENDED MAXIMUM CONCENTRATION OF ISOPHTHALONITRILE IN WATER SUPPLIES IS 5 MG/L. THIS CONCN IS BELOW THE THRESHOLD FOR ODOR DETECTION (9 MG/L), WILL NOT AFFECT THE SELF-PURIFICATION OF THE STREAM, AND CORRESPONDS TO THE DOSE, 0.25 MG/KG, OBSERVED AS NON-TOXIC.
応用分野
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.
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