基本情報
- CAS
121-72-2- 標準SMILES
Cc1cccc(N(C)C)c1- InChIKey
CWOMTHDOJCARBY-UHFFFAOYSA-N- 分子式
- C9H13N
- 平均分子量
- 135.21 g/mol
- 単同位体質量
- 135.10479942
名称と識別子
- 優先名称
- N,N-dimethyl-m-toluidine
- IUPAC
- N,N,3-trimethylaniline
- 現地名
- N,N-ジメチル-m-トルイジン
- 英語名
- N,N-Dimethyl-m-toluidine
- 分子式
- C9H13N
- 分子量
- 135.21
名称と別名
N,N-Dimethyl-m-toluidineN,N,3-Trimethylaniline121-72-2Benzenamine, N,N,3-trimethyl-Dimethyl-m-toluidineN,N-Dimethyl-m-methylanilineN,N-Dimethyl-3-methylanilinem,N,N-Trimethylanilinem-Methyl-N,N-dimethylanilineDimetil-m-toluidinaN,N,3-Trimethylbenzenaminem-TOLUIDINE, N,N-DIMETHYL-
名称をさらに表示
N,N-ジメチル-m-トルイジンN,N,3-トリメチルアニリンN,N,5-トリメチルアニリン1-(ジメチルアミノ)-3-メチルベンゼンN,N,3-トリメチルベンゼン-1-アミン1-メチル-3-(ジメチルアミノ)ベンゼン3,N,N-トリメチルアニリンジメチルメタトルイジンN,N-ジメチルメタトルイジン3-ジメチルアミノトルエンN,N-ジメチル-3-トルイジンN,N-ジメチル-m-メチルアニリンTIMTEC-BB SBB008276N,N-DIMETHYL-M-TOLUIDimethyl-m-toliudine3,N,N-TRIMETHYLANILINEN,N,5-Trimethylaniline
Benzene, 1-(dimethylamino)-3-methyl-NSC 1788Dimetil-m-toluidina [Italian]DTXSID90516183-(Dimethylamino)tolueneEINECS 204-495-6UNII-P0Q446WN3F3-methyl-N,N-dimethylaniline
データベース識別子
- CAS
121-72-2- PubChem CID
- 8488
- DTXSID
DTXSID9051618- UNII
- P0Q446WN3F
- EC Number
- 204-495-6
- Nikkaji
- J10.069B
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 3.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 98
実験および物理化学的性質
Vapor Pressure0.58 [mmHg]
Physical Description
N,n-dimethyl-m-toluidine appears as a clear colorless liquid with an aromatic odor. Density 0.932 g / cm3 (Lancaster) and insoluble in water. Hence floats on water. Toxic by skin absorption and inhalation. May release toxic vapors when burned.
Colorless liquid; [Alfa Aesar MSDS]
Kovats Retention Index
1164.6；1174
1653.2；1653.6；1664
物理化学的性質
- 融点
- -15 °C · -15 °C
- 沸点
- 215 °C · 215 °C(lit.)
- 比重(密度)
- 0.93 g/mL · 0.93 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.55(lit.)
- 闪点
- 185 °F · 185 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- 液体
- 酸解離定数(Pka)
- 5.22 · 5.22±0.10(Predicted)
- 色
- クリアイエロー
- BRN
- 1422766 · 1422766
- InChI
- InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3
安全と法規制
GHS分類
GHS Classification
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]；H311: Toxic in contact with skin [Danger Acute toxicity, dermal]；H331: Toxic if inhaled [Danger Acute toxicity, inhalation]；H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Danger
危険有害性情報
DOT LabelPoison
Fire Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:；Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Corrosives in contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2024)
Health Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:；TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Methyl bromoacetate (UN2643) is an eye irritant/lachrymator (causes flow of tears). Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Hazards Summary
Intraperitoneal LD50 (mouse) = 300 mg/kg; [RTECS] An irritant; Highly toxic by ingestion, inhalation, and skin absorption; May induce methemoglobinemia; Prolonged or repeated exposure may cause organ injury; [Alfa Aesar MSDS] See m-Toluidine.
化学と産業
用途と製造
General Manufacturing InformationBenzenamine, N,N,3-trimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用N,N,3-Trimethylaniline, is an building block used for the synthesis of more complex compounds, such as BTK (Bruton''s tyrosine kinase) inhibitor.
一般的な説明A clear colorless liquid with an aromatic odor. Density 0.932 g / cm3 (Lancaster) and insoluble in water. Hence floats on water. Toxic by skin absorption and inhalation. Flash point 185°F. May release toxic vapors when burned.
調製方法
純化方法Reflux it for 3hours with 2 molar equivalents of Ac2O, then fractionally distil it under reduced pressure. Alternatively, dry over BaO, distil and store it over KOH. The hydrochloride has m 176o (from EtOH) and the picrate has m 131o. Methods described for N,N-dimethylaniline are applicable. [Beilstein 12 H 857, 12 III 1953, 12 IV 1815.]
上流・下流製品情報
下流製品
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