기본 정보
- 표준 SMILES
O=[N+]([O-])c1ccc(O)c(Cl)c1- InChIKey
BOFRXDMCQRTGII-UHFFFAOYSA-N- 분자식
- C6H4ClNO3
- 평균 분자량
- 173.55 g/mol
- 단동위원소 질량
- 172.98797067
개요
2-chloro-4-nitrophenol is a nitrophenol.
이름 및 식별자
- 우선 이름
- Nitrofungin
- IUPAC
- 2-chloro-4-nitrophenol
- 현지명
- 2-클로로-4-니트로페놀
- 영어명
- 2-Chloro-4-nitrophenol
- 분자식
- C6H4ClNO3
- 분자량
- 173.55
이름 및 동의어
2-CHLORO-4-NITROPHENOL619-08-9NitrofunginPhenol, 2-chloro-4-nitro-NitrofurginY2V03M9UL8NSC-1316DTXSID0060694RefChem:86263DTXCID7043166210-578-8MFCD00043910
이름 더 보기
2-클로로-4-니트로페놀2-Chloro-4-nit2-Chloro-4-nitrooro-4-nitrophenoL2-Chloro-4-nitrophen2-Chlor-4-nitrophenol2-Chloro-p-nitrophenol2-chloro-4-nitro-phenoP-NITRO-O-CHLOROPHENOL
2-Chloro-4-nitro-phenol2-Chloranyl-4-Nitro-PhenolPhenol, chloro-4-nitro-2-Chloro-4-Nitro PhenolNSC 1316EINECS 210-578-8BRN 2046372UNII-Y2V03M9UL8
데이터베이스 식별자
- CAS
619-08-9- PubChem CID
- 12074
- DTXSID
DTXSID0060694- ChEMBL
CHEMBL150824- ChEBI
CHEBI:208164- UNII
- Y2V03M9UL8
- EC Number
- 210-578-8
- Nikkaji
- J14.161E
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 66.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitrophenols
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Melting Point111 °C
Vapor Pressure0.000296 [mmHg]
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 105 · 105-106 °C (lit.)
- 끓는 점
- 290.6 · 290.6±25.0 °C(Predicted)
- 밀도
- 1.4914 · 1.4914 (rough estimate)
- 증기압
- 0.133 Pa · 0.133Pa at 25℃
- 굴절률
- 1.581 · 1.5810 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 물리적 상태
- 결정질 분말 또는 결정
- 산도 계수 (pKa)
- 5.43 · 5.43±0.22(Predicted)
- 색상
- 흰색에서 베이지색
- 수용성
- 약간 용해됨
- BRN
- 2046372 · 2046372
- InChI
- 1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
- InChIKey
- BOFRXDMCQRTGII-UHFFFAOYSA-N
- SMILES
- Oc1ccc(cc1Cl)[N+]([O-])=O
- LogP
- 2.55 · 2.55
- NIST
- 2 · 2-Chloro-4-nitrophenol(619-08-9)
- EPA
- 2 · Phenol, 2-chloro-4-nitro- (619-08-9)
화학적 성질
white to beige crystalline powder or crystals
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 19-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21196
Phenol, 2-chloro-4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes somnolence and dermatitis in dermal lethal-dose studies of rabbits; Causes somnolence and diarrhea in oral lethal-dose studies of rats; [RTECS] A moderate skin and eye irritant; Harmful by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS] See 2-Fluoro-4-nitrophenol and 4-Nitrophenol.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 및 보호
Protective Action Criteria (PAC)
2.7 [mg/m3]
30 [mg/m3]
180 [mg/m3]
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SK5075000
- ridadr
- 2811
- HS 번호
- 29089000
- risk_code
- 20/21/22-36/37/38-22
- hazard_code
- Xn,Xi
- safety_code
- 26-36-37/39
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationPhenol, 2-chloro-4-nitro-: ACTIVE
응용 분야
용도2-Chloro-4-nitrophenol, is frequently used as building blocks for dyes, plastics, explosives. It acts as a catalytic agent, petrochemical additive and used in organic synthesis. It can react with sulfuric acid dimethyl ester to produce 2-chloro-4-nitro-anisole. This reaction will need reagents K2CO3 and xylene.
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