기본 정보
- 표준 SMILES
Cc1c(Cl)cc([N+](=O)[O-])c(O)c1Cl- InChIKey
VMBRJHMTAZXHES-UHFFFAOYSA-N- 분자식
- C7H5Cl2NO3
- 평균 분자량
- 222.02 g/mol
- 단동위원소 질량
- 220.96464838
이름 및 식별자
- 우선 이름
- Phenol, 2,4-dichloro-3-methyl-6-nitro-
- IUPAC
- 2,4-dichloro-3-methyl-6-nitrophenol
- 영어명
- 2,4-Dichloro-3-methyl-6-nitrophenol
- 분자식
- C7H5Cl2NO3
- 분자량
- 222.03
이름 및 동의어
39549-27-4Phenol, 2,4-dichloro-3-methyl-6-nitro-EINECS 254-502-1DTXSID20885775RefChem:860731DTXCID9010251372,4-dichloro-3-methyl-6-nitrophenol2,4-Dichloro-6-nitro-m-cresol6-nitro-2,4-dichloro-3-methylphenolSCHEMBL6010888AKOS015888800DB-069830
이름 더 보기
6-nitro-2,4-dichlor2,4-DICHLORO-6-NITRO-3-METHYLPHENOL2,4-Dichloro-3-Methyl-6-Nitro-Phenol
NS000052222-NITRO-4,6-DICHLORO-5-METHYLPHENOL
데이터베이스 식별자
- CAS
39549-27-4- PubChem CID
- 170222
- DTXSID
DTXSID20885775- EC Number
- 254-502-1
- Nikkaji
- J27.338D
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 66.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 208
물리화학적 성질
- 녹는점
- 77 · 77-78 °C
- 끓는 점
- 276.2 · 276.2±35.0 °C(Predicted)
- 밀도
- 1.587 · 1.587±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 4.84 · 4.84±0.50(Predicted)
- Henry's Law Constant
- 2.3 · 2.3×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- InChI=1S/C7H5Cl2NO3/c1-3-4(8)2-5(10(12)13)7(11)6(3)9/h2,11H,1H3
- InChIKey
- VMBRJHMTAZXHES-UHFFFAOYSA-N
- SMILES
- C1(O)=C([N+]([O-])=O)C=C(Cl)C(C)=C1Cl
- EPA
- 2 · Phenol, 2,4-dichloro-3-methyl-6-nitro- (39549-27-4)
안전 및 규제
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
General Manufacturing InformationPhenol, 2,4-dichloro-3-methyl-6-nitro-: INACTIVE
응용 분야
개요2,4-Dichloro-3-methyl-6-nitrophenol is a hydrocarbon solvent that is used in the synthesis of nitrotoluene. It is also used as an intermediate in the production of chlorinated phenols. The chlorination can be achieved by reacting 2,4-dichloro-3-methylphenol with hydrochloric acid and chlorine gas. The reaction with hydrochloric acid produces 2,4,6-trichlorophenol and 2,4-dichlorophenol. The reaction with chlorine gas produces 2,4,5-, and 3,5-, trichlorophenols. This chemical has been widely used in the production of organic solvents such as carbon tetrachloride and nitrobenzene.
상·하류 제품 정보
상류 원료
공급사17 곳
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