Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-메틸-4-나이트로페놀
3-메틸-4-나이트로페놀 · 4-나이트로-3-크레솔 · 4-나이트로-m-크레솔 · 2-나이트로-5-하이드록시톨루엔 · 4-나이트로-3-메틸페놀 · 4-나이트로-m-크레졸 · 5-하이드록시-2-나이트로톨루엔 · 4-NITRO-M-CRESOL
식별자 및 물리적 특성
| CAS No. | 2581-34-2 |
|---|---|
| 분자식 | C7H7NO3 |
| 평균 분자량 | 153.14 g/mol |
| 단동위원소 질량 | 153.04259308 g/mol |
| SMILES | Cc1cc(O)ccc1[N+](=O)[O-] |
| InChIKey | PIIZYNQECPTVEO-UHFFFAOYSA-N |
| PubChem CID | 17412 |
| ChEBI | CHEBI:38683 |
| EC No. | 219-952-5 |
| DTXSID | DTXSID2062535 |
| 현지명 | 3-메틸-4-나이트로페놀 |
화학 및 물리적 성질
| XLogP | 2.5 |
|---|---|
| 극성 표면적 | 66.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 154 |
| 물질 분류 | Nitrogen Compounds -> NitrophenolsIndustrial compound |
| SpringerMaterials Properties | Fusion temperature |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor)Pesticide (Fenitrothion metabolite (3-Methyl-4-nitrophenol)) -> USDA PDB |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 증기압 | 0.000632 [mmHg] |
| Physical Description | Dark yellow powder[Sigma-Aldrich MSDS] |
| 녹는점 | 125-130 °C(lit.) |
| 끓는 점 | 200℃(decomposition) |
| 밀도 | 1.2744 (estimate) |
| 굴절률 | 1.5744 (estimate) |
| 인화점 | 110℃ |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 7.39±0.10(Predicted) |
| 색상 | Light yellow to Yellow to Orange |
| 용해도 | 물에 용해됨(1.34g/L). |
| BRN | 1868105 |
| 헨리 상수 | 6.2×102 mol/(m3Pa) at 25℃, Tremp et al. (1993) |
| NIST | 4-Nitro-5-methylphenol(2581-34-2) |
| EPA | 4-Nitro-m-cresol (2581-34-2) |
화학적 성질
YELLOWISH TO BEIGE CRYSTALLINE POWDER
안전 및 규제
| GHS 분류 | WarningH302 (93.6%): 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 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: Phenol, 3-methyl-4-nitro-3-Methyl-4-nitrophenol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| 유해성 요약 | Transient excretion of glucose to urine observed in 6-month oral study of rats at 1,500 ppm (no other adverse effects observed)A preliminary reproductive/developmental study of rats demonstrated decreased locomotor activity and thrombi in the kidney, heart, and lung in males at 300 mg/kg/day, but no evidence of reproductive or developmental toxicityMutagenic effects observed in vitro and in vivo[OECD SIDS: 3-Methyl-4-nitrophenol - 1994] No adverse effects observed in mice orally administered 25 mg/kg during gestation[Shepard's Catalog of Teratogenic Agents] An irritant that may cause serious eye injuryHarmful by ingestion, inhalation, and skin absorption[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (93.6%)Self-reactive substances and mixtures - Type G |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GP2625000 |
| 운송 번호(UN) | UN 2446 6.1/PG 3 |
| 관세 코드 | 29089000 |
| 위험 문구(R) |
용도
용도
3-Methyl-4-nitrophenol is a biochemical used in the preparation of phosphorothioamidate analogues as antimalarial agents. 3-methyl-4-nitrophenol has anti-androgenic activity. PNMC significantly inhibits basal and hCG-stimulated testosterone production in rats.
제조 및 합성 방법
생산 방법
m-Cresol is nitrosated in isopropanol solution and the isolated 4-nitroso-m-cresol is treated with aqueous nitric acid to oxidize it to 3-Methyl-4-nitrophenol.