이소프탈로니트릴
Isophthalonitrile
기본 정보
- CAS
626-17-5- 표준 SMILES
N#Cc1cccc(C#N)c1- InChIKey
LAQPNDIUHRHNCV-UHFFFAOYSA-N- 분자식
- C8H4N2
- 평균 분자량
- 128.13 g/mol
- 단동위원소 질량
- 128.03744813
개요
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.
이름 및 식별자
- 우선 이름
- Isophthalonitrile
- IUPAC
- benzene-1,3-dicarbonitrile
- 현지명
- 이소프탈로니트릴
- 영어명
- 1,3-Dicyanobenzene
- 분자식
- C8H4N2
- 분자량
- 128.13
이름 및 동의어
Isophthalonitrile1,3-DICYANOBENZENE626-17-51,3-BenzenedicarbonitrileIsophthalodinitrilem-Dicyanobenzene3-Cyanobenzonitrilem-Phthalodinitrile1,3-Benzodinitrilem-BenzenedinitrileIsoftalonitrilIsoftalodinitril
이름 더 보기
1,3-다이사이아노벤젠m-프탈로디니트릴메타-프탈로디니트릴이소프탈로니트릴1,3-디시아노벤젠1,3-벤젠디카르보나이트릴1,3-벤조디나이트릴1,3-비스(시아노)벤젠3-시아노벤조나이트릴M-디시아노벤젠M-벤젠디나이트릴M-시아노벤조나이트릴m-프탈로다이나이트릴(m-프탈로디나이트릴)디나이트릴 오브 아이소프탈산메타-벤젠디나이트릴메타-시아노벤조나이트릴메타-프탈로디나이트릴아이소프탈로나이트릴아이소프탈로디나이트릴DCBIPNBENZENE-1,3-DICARBONITRILEM-PHTHALONITRILE
1,3-BenzendikarbonitrilNitril kyseliny isoftaloveDinitrile of isophthalic acidDTXSID7027259m-PDNNSC 878801,3-BIS(CYANO)BENZENEMETA-DICYANOBENZENE
데이터베이스 식별자
- CAS
626-17-5- PubChem CID
- 12276
- DTXSID
DTXSID7027259- ChEMBL
CHEMBL3182143- ChEBI
CHEBI:38218- UNII
- 7G36N0292W
- EC Number
- 210-933-7
- Nikkaji
- J2.092C
물성
구조 계산 물성
- XLogP
- 0.8
- 극성 표면적
- 47.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 180
실험 및 물리화학적 성질
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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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]
유해성 정보
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.
화학 및 산업
용도 및 제조
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.
응용 분야
개요1,3-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.
관련 반응
32건
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