기본 정보
- 표준 SMILES
O=[N+]([O-])c1ccc(Cc2ccncc2)cc1- InChIKey
MNHKUCBXXMFQDM-UHFFFAOYSA-N- 분자식
- C12H10N2O2
- 평균 분자량
- 214.22 g/mol
- 단동위원소 질량
- 214.07422756
개요
reagent for determination of organophosphorus pesticides spectrophotometrically
이름 및 식별자
- 우선 이름
- 4-(4-Nitrobenzyl)pyridine
- IUPAC
- 4-[(4-nitrophenyl)methyl]pyridine
- 영어명
- 4-(4-Nitrobenzyl)pyridine
- 분자식
- C12H10N2O2
- 분자량
- 214.22
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1083-48-3- PubChem CID
- 14129
- DTXSID
DTXSID2061482- ChEMBL
CHEMBL1606980- UNII
- 0Z6GS37N7H
- EC Number
- 214-108-2
- Nikkaji
- J85.712B
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 58.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 226
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 69 · 69-71 °C (lit.)
- 끓는 점
- 354.35 °C · 354.35°C (rough estimate)
- 밀도
- 1.2042 · 1.2042 (rough estimate)
- 굴절률
- 1.666 · 1.6660 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 물리적 상태
- 결정 또는 결정성 분말
- 산도 계수 (pKa)
- 5.51 · 5.51±0.10(Predicted)
- 색상
- 연노랑
- 수용성
- 아세톤에 용해됩니다. 물에 불용성.
- BRN
- 170877 · 170877
- InChI
- 1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
- InChIKey
- MNHKUCBXXMFQDM-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(Cc2ccncc2)cc1
- NIST
- 4 · Pyridine, 4-[(4-nitrophenyl)methyl]-(1083-48-3)
- EPA
- 4 · Pyridine, 4-[(4-nitrophenyl)methyl]- (1083-48-3)
화학적 성질
LIGHT YELLOW CRYSTALS OR CRYSTALLINE POWDER
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Pyridine, 4-[(4-nitrophenyl)methyl]-
4-(4-Nitrobenzyl) pyridine: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UT6360000
- HS 번호
- 29333999
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- F 고인화성물질
- 10-23
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Colorless, endogenous or exogenous pigment precursors that may be transformed by biological mechanisms into colored compounds; used in biochemical assays and in diagnosis as indicators, especially in the form of enzyme substrates. Synonym: chromogens (not to be confused with pigment-synthesizing bacteria also called chromogens).
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
용도 및 제조
응용 분야
용도4-(4-Nitrobenzyl)pyridine is used in tests for alkylating agents1 and in a spectroscopic method for phosgene determination.2
상·하류 제품 정보
상류 원료
공급사50 곳
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