기본 정보
- 표준 SMILES
N#CCc1ccc(Cl)cc1- InChIKey
IVYMIRMKXZAHRV-UHFFFAOYSA-N- 분자식
- C8H6ClN
- 평균 분자량
- 151.59 g/mol
- 단동위원소 질량
- 151.01887687
개요
4-chlorophenylacetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a nitrile and a member of monochlorobenzenes. It is functionally related to an acetonitrile.
이름 및 식별자
- 우선 이름
- 4-Chlorobenzyl cyanide
- IUPAC
- 2-(4-chlorophenyl)acetonitrile
- 현지명
- p-클로로벤질 시아나이드
- 영어명
- 4-Chlorobenzyl cyanide
- 분자식
- C8H6ClN
- 분자량
- 151.59
이름 및 동의어
4-Chlorobenzyl cyanide140-53-4(4-Chlorophenyl)acetonitrile4-Chlorophenylacetonitrile2-(4-Chlorophenyl)acetonitrileBenzeneacetonitrile, 4-chloro-p-Chlorobenzyl cyanide4-Chlorobenzeneacetonitrile(p-Chlorophenyl)acetonitrileAcetonitrile, (p-chlorophenyl)-p-ChlorophenylacetonitrileMFCD00001918
이름 더 보기
p-클로로벤질시아나이드Para chloro benzyl cyanidePCCNPyrimethamine EP Impurity C4-Chlorobenzyl cyanide/4-ChlorophenylacetonitrilePCNN
4-Chlor-benzyl-cyanidNSC 49108DTXSID8051708K2K7AKZ2Z72-(4-chlorophenyl)-acetonitrileNSC-491084-Chlorobenzylcyanide2-(4-chlorophenyl)ethanenitrile
데이터베이스 식별자
- CAS
140-53-4- PubChem CID
- 241582
- DTXSID
DTXSID8051708- ChEBI
CHEBI:17346- UNII
- K2K7AKZ2Z7
- EC Number
- 205-418-9
- Nikkaji
- J38.178K
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 23.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 139
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.47
Vapor Pressure0.01 [mmHg]
Physical DescriptionWhite to light yellow solid with a pungent odor; mp = 28-31 deg C; [Alfa Aesar MSDS]
Collision Cross Section130.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8051708]
물리화학적 성질
- 녹는점
- 25 · 25-28 °C(lit.)
- 끓는 점
- 265 · 265-267 °C(lit.)
- 밀도
- 1.19 g/mL · 1.19 g/mL at 20 °C(lit.)
- 굴절률
- 20 · n20/D 1.543
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 0.3 g/L · 0.3g/L
- 물리적 상태
- 녹은 후에 액체
- 색상
- 무색~황색으로 투명함
- BRN
- 971171 · 971171
- InChI
- 1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
- InChIKey
- IVYMIRMKXZAHRV-UHFFFAOYSA-N
- SMILES
- Clc1ccc(CC#N)cc1
- NIST
- 4 · Benzeneacetonitrile, 4-chloro-(140-53-4)
- EPA
- 4 · Benzeneacetonitrile, 4-chloro- (140-53-4)
화학적 성질
clear colorless to yellowish liquid after melting. Soluble in acetone and ethanol.
안전 및 규제
GHS 분류
GHS Classification
Danger
H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzeneacetonitrile, 4-chloro-
4-Chlorobenzyl cyanide: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes convulsions and dyspnea in dermal lethal-dose studies of rabbits; Causes ataxia, dyspnea, and decreased body temperature in oral lethal-dose studies of rats; [RTECS] A skin, respiratory tract, and strong eye irritant; Highly toxic by ingestion; Toxic by inhalation and skin absorption; [Alfa Aesar MSDS] See 2-Chlorobenzonitrile.
Hazard Classes and CategoriesAcute Tox. 2 (20%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AL8250000
- ridadr
- UN 2811 6.1/PG 3
- HS 번호
- 29269095
- risk_code
- 23/24/25-36/37/38
- hazard_code
- T,Xi
- safety_code
- 26-36/37/39-45-28B
- 포장분류
- II
- 위험 등급
- 6.1
- 위험 참고 사항
- Irritant/Toxic
- Hazard Classifications
- Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzeneacetonitrile, 4-chloro-: INACTIVE
응용 분야
용도4-Chlorobenzyl cyanide is an intermediate for the preparation of 3-methyl-2-(4-chlorophenyl)butyric acid, which can be used to prepare pyrethroid insecticides such as fenvalerate and deltamethrin, and can be used in medicine Industrial preparation of pyrimethamine.
제조 방법
4-Chlorobenzyl cyanide is obtained by the reaction of 4-Chlorobenzyl chloride with sodium cyanide. Add 4-Chlorobenzyl chloride and Benzyldodecyldimethylammonium bromide into the reaction pot, heat to 100°C, slowly add sodium cyanide aqueous solution, and react at 100-104°C for 5h (add sodium cyanide for 3h, keep warm for 2h). Then add water to dissolve sodium chloride, and separate the water layer to obtain the crude benzyl chloride cyanide, which is distilled under reduced pressure to collect 160 (2.66kPa) fractions to obtain the finished product of 4-Chlorobenzyl cyanide. The yield is above 81%.
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상류 원료
하류 제품
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추가 설명
정의ChEBI: 4-Chlorobenzyl cyanide is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a member of monochlorobenzenes and a nitrile. It derives from an acetonitrile.
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