기본 정보
- 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
Sublimes (NIOSH, 2024)
Sublimes
Sublimes
Melting Point
324 °F (Sublimes) (NIOSH, 2024)
162 °C
324 °F (sublimes)
324 °F (Sublimes)
Vapor DensityRelative vapor density (air = 1): 4.42
물리화학적 성질
- 녹는점
- 163 · 163-165 °C(lit.)
- 끓는 점
- 288 °C · 288 °C
- 밀도
- 0 · 0,992 g/cm3
- 증기압
- 13.332 Pa · 13.332Pa at 50℃
- 굴절률
- 1.6231 · 1.6231 (estimate)
- 인화점
- 288 °C · 288°C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.7 g/L · 0.7g/L
- 물리적 상태
- 플레이크
- 색상
- 흰색에서 황갈색까지
- 수용성
- 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℃
- NIST
- 1 · 1,3-Benzenedicarbonitrile(626-17-5)
- EPA
- 1 · 1,3-Dicyanobenzene (626-17-5)
화학적 성질
off-white to light brown solid
안전 및 규제
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.
Reactive GroupNitriles
UN ClassificationUN Hazard Class: 6.1; UN Pack Group: III
Reactivity ProfileM-PHTHALODINITRILE is a combustible solid. Emits toxic fumes of NOx and CN- when heated to decomposition. Incompatible with strong oxidizing agents.
Chemical DangersReacts with strong oxidants. Decomposes on heating. This produces toxic gases including hydrogen cyanide. On combustion, forms nitrogen oxides.
Flammable LimitsCombustible Solid and a severe explosion hazard.
Physical DangersDust explosion possible if in powder or granular form, mixed with air.
Packaging and LabellingDo not transport with food and feedstuffs.
안전 및 보호
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)
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.
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.
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Eye PreventionWear safety goggles.
Fire PreventionNO open flames. Closed system, dust explosion-proof electrical equipment and lighting. Prevent deposition of dust.
Inhalation RiskEvaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly when dispersed, especially if powdered.
Exposure PreventionPREVENT DISPERSION OF DUST!
독성 정보
Target OrgansEyes, skin, central nervous system
Exposure Routesinhalation, skin absorption, ingestion, skin and/or eye contact
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.
Toxicity DataLC50 (rat) > 8,970 mg/m3/1h
안전 데이터
- OEB
- B
- OEL
- TWA: 5 mg/m3
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- CZ1900000
- ridadr
- 2811
- HS 번호
- 29269020
- risk_code
- 22-20/22
- hazard_code
- Xn
- safety_code
- 22-24/25-36/37/39-26
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 기존화학 물질
- KE-02185
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 626-17-5(Hazardous Substances Data)
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.
용도1,3-Dicyanobenzene was used in the synthesis of oxazolines and 1,3-bis-(4,4-dimethyl-2-oxazolinyl)benzene.
일반 설명White, 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.
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하류 제품
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