4-ニトロ-m-クレゾール
3-Methyl-4-nitrophenol
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基本情報
- CAS
2581-34-2- 標準SMILES
Cc1cc(O)ccc1[N+](=O)[O-]- InChIKey
PIIZYNQECPTVEO-UHFFFAOYSA-N- 分子式
- C7H7NO3
- 平均分子量
- 153.14 g/mol
- 単同位体質量
- 153.04259308
概要
4-nitro-m-cresol is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It is functionally related to a m-cresol.
名称と識別子
- 優先名称
- 3-Methyl-4-nitrophenol
- IUPAC
- 3-methyl-4-nitrophenol
- 現地名
- 4-ニトロ-m-クレゾール
- 英語名
- 3-Methyl-4-nitrophenol
- 分子式
- C7H7NO3
- 分子量
- 153.14
名称と別名
3-Methyl-4-nitrophenol2581-34-24-Nitro-m-cresol4-Nitro-3-cresol5-Hydroxy-2-nitrotoluene4-Nitro-3-methylphenol2-Nitro-5-hydroxytoluenePhenol, 3-methyl-4-nitro-4-Nitro-5-methylphenolm-Cresol, 4-nitro-P-NITRO-M-CRESOL2CC94832EU
名称をさらに表示
4-ニトロ-m-クレゾール4-ニトロ-3-メチルフェノール3-メチル-4-ニトロフェノール4ニトロmクレゾ-ル４ニトロｍクレゾル4-ニトロ-メタ-クレゾ?ル3‐メチル‐4‐ニトロフェノール標準品3-メチル-4-ニトロフェノール STANDARD3-メチル-4-ニトロフェノール Standard, 100 µg/mL in MeOH3-メチル-4-ニトロフェノール標準品-4-nitrophenoL3-methyl-4-nitro-phenoHA 01-01964-nitro-m-cresoNitrocresol,98%
NSC-69190DTXSID2062535CHEBI:38683RefChem:94775DTXCID2037398219-952-5MFCD000073334-Nitro-1-hydroxy-3-methylbenzene
データベース識別子
- CAS
2581-34-2- PubChem CID
- 17412
- DTXSID
DTXSID2062535- ChEBI
CHEBI:38683- UNII
- 2CC94832EU
- EC Number
- 219-952-5
- Nikkaji
- J55.423E、J886.766F
物性
構造計算による物性補完中
- XLogP
- 2.5
- 極性表面積
- 66.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 154
実験および物理化学的性質
Chemical Classes
Nitrogen Compounds -> Nitrophenols
Industrial compound
SpringerMaterials PropertiesFusion temperature
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide (Fenitrothion metabolite (3-Methyl-4-nitrophenol)) -> USDA PDB
Endocrine DisruptorsPotential endocrine disrupting compound
Vapor Pressure0.000632 [mmHg]
Physical DescriptionDark yellow powder; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 125 · 125-130 °C(lit.)
- 沸点
- 200 ℃ · 200℃(decomposition)
- 比重(密度)
- 1.2744 · 1.2744 (estimate)
- 屈折率
- 1.5744 · 1.5744 (estimate)
- 闪点
- 110 ℃ · 110℃
- 貯蔵温度
- Sealed in dry,Room Temperature
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (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.
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
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
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazards Summary
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 toxicity; Mutagenic 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 injury; Harmful 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
安全データ
化学と産業
用途と製造
UsesUsed as an intermediate for pesticides; [OECD SIDS: 3-Methyl-4-nitrophenol - 1994]
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationPhenol, 3-methyl-4-nitro-: INACTIVE
応用分野
用途殺虫剤メチオニンの誘導体,農薬中間体
用途有機合成原料。
使用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.
調製方法
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.
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下流製品
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