基本情報
- 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
名称をさらに表示
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
- 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
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide (Fenitrothion metabolite (3-Methyl-4-nitrophenol)) -> USDA PDB
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
- 溶解性
- Chloroform (Slightly), Methanol (Sparingly)
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 7.39 · 7.39±0.10(Predicted)
- 色
- Light yellow to Yellow to Orange
- 水溶解度
- 水に溶けます(1.34g/L)。
- BRN
- 1868105 · 1868105
- Henry's Law Constant
- 6.2 · 6.2×102 mol/(m3Pa) at 25℃, Tremp et al. (1993)
- CAS データベース
- 2581 · 2581-34-2(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Nitro-5-methylphenol(2581-34-2)
- EPAの化学物質情報
- 4 · 4-Nitro-m-cresol (2581-34-2)
化学的性質
化学的特性YELLOWISH TO BEIGE CRYSTALLINE POWDER
安全と法規制
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
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
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GP2625000
- ridadr
- UN 2446 6.1/PG 3
- hs_code
- 29089000
- risk_code
- 20/21/22-36/37/38-22
- 化審法
- (3)-790
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37-37/39-36-24/25
- hazard_class
- 6.1
- packing_group
- III
化学と産業
用途と製造
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.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A C-nitro compound in which the nitro group is attached at C-4 of m-cresol.
関連反応
関連ノート
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