기본 정보
- 표준 SMILES
O=C(Cl)c1ccc(C(=O)Cl)cc1- InChIKey
LXEJRKJRKIFVNY-UHFFFAOYSA-N- 분자식
- C8H4Cl2O2
- 평균 분자량
- 203.02 g/mol
- 단동위원소 질량
- 201.95883473
개요
cross-links albumin
이름 및 식별자
- 우선 이름
- Terephthaloyl chloride
- IUPAC
- benzene-1,4-dicarbonyl chloride
- 현지명
- 테레프타로일 크로라이드
- 영어명
- Terephthaloyl chloride
- 분자식
- C8H4Cl2O2
- 분자량
- 203.02
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
100-20-9- PubChem CID
- 7488
- DTXSID
DTXSID7026653- ChEMBL
CHEMBL1893301- UNII
- G247CO9608
- EC Number
- 202-829-5
- Nikkaji
- J4.979D
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 173
실험 및 물리화학적 성질
Solubility
SOLUBLE IN ETHER
Solubility in water: reaction
Flash Point
356 °F
180 °C
Boiling Point
259 °C
264 °C
266 °C @760 [mm Hg]
Melting Point
82-84 °C
79.5-84 °C
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
Physical Description
Large Crystals; Dry Powder
Colorless or white solid with pungent odor; [ICSC] White flakes; [MSDSonline]
WHITE POWDER OR COLOURLESS NEEDLES WITH PUNGENT ODOUR.
물리화학적 성질
- 녹는점
- 79 · 79-81 °C(lit.)
- 끓는 점
- 266 °C · 266 °C(lit.)
- 밀도
- 1 · 1,34 g/cm3
- 증기 밀도
- 7 · 7 (vs air)
- 증기압
- 0.02 mm · 0.02 mm Hg ( 25 °C)
- 굴절률
- 1.5684 · 1.5684 (estimate)
- 인화점
- 356 °F · 356 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 5 %, · 에탄올: 5%, 투명
- 물리적 상태
- 플레이크
- 색상
- 흰색에서 거의 흰색
- 수소이온지수(pH)
- 0.5 · <0.5 (H2O)
- 폭발한계
- 1.5 · 1.5-8.9%(V)
- 수용성
- 물과 반응
- BRN
- 607796 · 607796
- InChI
- 1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H
- InChIKey
- LXEJRKJRKIFVNY-UHFFFAOYSA-N
- SMILES
- ClC(=O)c1ccc(cc1)C(Cl)=O
- NIST
- 1 · 1,4-Benzenedicarbonyl dichloride(100-20-9)
- EPA
- 1 · 1,4-Benzenedicarbonyl dichloride (100-20-9)
화학적 성질
monoclinic crystals or white crystalline flakes. Soluble in ethanol and organic solvents.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 88.7% (2008 of 2263) of all reports.
Danger
H314 (11.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2263 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory Information
Chemical: 1,4-Benzenedicarbonyl dichloride
1,4-Benzenedicarbonyl dichloride is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Benzenedicarbonyl dichloride 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: 29-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/13172
Terephthaloyl dichloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A reproductive effector; Causes asphyxiation by upper airway obstruction after lethal-dose inhalation studies of mice; [RTECS] Dust/air mixture may be explosive; Reacts with water producing hydrogen chloride; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause upper airway edema and pulmonary edema; [ICSC] A skin irritant; [HSDB] Reacts with water; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; A lachrymator; Inhalation may cause chemical pneumonitis; Effects in high-dose animal studies include lacrimation, changes in renal tubules and other changes to the brain; [MSDSonline]
Hazard Classes and Categories
Skin Corr. 1A (11.2%)
Skin corrosion/irritation - Category 1
안전 및 보호
First Aid Measures
Fresh air, rest. Half-upright position. Refer for medical attention.
Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Give one or two glasses of water to drink. Do NOT induce vomiting. Refer for medical attention .
Spillage Disposal
Personal protection: chemical protection suit and particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered plastic containers. Carefully collect remainder. Then store and dispose of according to local regulations.
독성 정보
Signs and Symptoms
Cough. Sore throat. Burning sensation. Laboured breathing. Shortness of breath. Symptoms may be delayed.
Redness. Pain. Skin burns.
Redness. Pain. Blurred vision. Severe deep burns.
Abdominal pain. Nausea. Vomiting. Diarrhoea. Shock or collapse.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- WZ1797000
- ridadr
- UN 2923 8/PG 3
- HS 번호
- 29173980
- risk_code
- 34-23-35
- hazard_code
- C,T
- safety_code
- 26-27-36/37/39-45-38-28B
- 포장분류
- II
- 위험 등급
- 6.1
- 기존화학 물질
- KE-02187
- Hazard Classifications
- Acute Tox. 3 InhalationEye Dam. 1Skin Corr. 1ASTOT SE 3
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- 유해 물질 데이터
- 100-20-9(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used in dyes, synthetic fibers, resins, films, pharmaceuticals, rubber chemicals, and as a cross-linking agent for polyurethanes and polysulfides; [HSDB]
Textiles (Fiber & Fabric Manufacturing) [Category: Industry]
DYE MANUFACTURE; SYNTHETIC FIBERS, RESINS, FILMS; ULTRAVIOLET ABSORPTION; PHARMACEUTICALS; RUBBER CHEMICALS
CROSS-LINKING AGENT FOR POLYURETHANES AND POLYSULFIDES
General Manufacturing Information
Plastics Material and Resin Manufacturing
1,4-Benzenedicarbonyl dichloride: ACTIVE
응용 분야
용도Terephthaloyl chloride acts as a monomer with p-phenylenediamine used in the preparation of polymer viz. poly paraphenylene terephthalamide. It is an active component in performance polymers and aramid fibers, which gives flame resistance, chemical resistance, temperature stability, light weight, and very high strength. It is also used as an effective water scavenger, utilized to stabilize isocyanates and urethane prepolymers. Further, it is used in the preparation of liquid crystalline thermosets by thermal cyclotrimerization of dicyanate compounds of ring substituted bis(4-hydroxyphenyl) terepthalates. In addition to this, it is involved in the condensation reaction with difunctional alfa, μ-diaminopolystyrene to get chain-extended polystyrene containing amide bonds along the polymer backbone.
일반 설명Terephthaloyl chloride undergoes condensation reaction with difunctional α,ω-diaminopolystyrene to yield chain-extended polystyrene containing amide bonds along the polymer backbone. It undergoes interfacial reaction with bovine serum albumin to form thin cross-linked films.
제조 방법
Synthesis of terephthaloyl chloride by thionyl chloride method: terephthalic acid is mixed with thionyl chloride, refluxed at 80℃ for 10-12h, then the thionyl chloride is evaporated, and the resulting crude product is distilled under reduced pressure to obtain the finished product.
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