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
名称をさらに表示
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
LogP
0.39
0.8
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
Boiling Point
Sublimes (NIOSH, 2024)
Sublimes
Sublimes
Melting Point
324 °F (Sublimes) (NIOSH, 2024)
162 °C
324 °F (sublimes)
324 °F (Sublimes)
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
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 0.7 g/リットル · 0.7g/リットル
- 外見
- フレーク
- 色
- 白から黄褐色
- 水溶解度
- 0.7 g/L · 0.7g/L(20℃)
- BRN
- 1072209 · 1072209
- InChI
- 1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
- InChIKey
- LAQPNDIUHRHNCV-UHFFFAOYSA-N
- SMILES
- N#Cc1cccc(c1)C#N
- LogP
- 1.5 at · 1.5 at 25℃
- CAS データベース
- 626 · 626-17-5(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,3-Benzenedicarbonitrile(626-17-5)
- EPAの化学物質情報
- 1 · 1,3-Dicyanobenzene (626-17-5)
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
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.
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.
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.
安全と保護具
Fire Fighting
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
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
Excerpt from NIOSH Pocket Guide for m-Phthalodinitrile:
(General first aid procedures)
Preventive Measures
The worker should wash daily at the end of each work shift.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises.
毒性情報
Signs and Symptoms
Cough.
Redness.
Diarrhoea.
headache, nausea, confusion; In Animals: irritation eyes, skin
Non-Human Toxicity Excerpts
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
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.
安全データ
- OEB
- B
- OEL
- TWA: 5 mg/m3
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- CZ1900000
- ridadr
- 2811
- hs_code
- 29269020
- risk_code
- 22-20/22
- 化審法
- (3)-1799
- 安衛法
- 57,57-2
- hazard_code
- Xn
- safety_code
- 22-24/25-36/37/39-26
- hazard_class
- 6.1(b)
- packing_group
- III
- 毒劇物取締法
- III
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 626-17-5(Hazardous Substances Data)
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
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.
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.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…