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3-(ジメチルアミノ)フェノール

3-(Dimethylamino)phenol

HCID 7421
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
99-07-0
標準SMILES
CN(C)c1cccc(O)c1
InChIKey
MESJRHHDBDCQTH-UHFFFAOYSA-N
分子式
C8H11NO
平均分子量
137.18 g/mol
単同位体質量
137.08406397

概要

3-dimethylaminophenol appears as needles (from ligroin) or a dark gray solid. (NTP, 1992)

名称と識別子

優先名称
3-(Dimethylamino)phenol
IUPAC
3-(dimethylamino)phenol
現地名
3-(ジメチルアミノ)フェノール
英語名
3-Dimethylaminophenol
分子式
C8H11NO
分子量
137.18

名称と別名

3-DIMETHYLAMINOPHENOL3-(Dimethylamino)phenol99-07-0Phenol, 3-(dimethylamino)-m-(Dimethylamino)phenolPhenol, m-(dimethylamino)-(3-Hydroxyphenyl)dimethylamineN,N-Dimethyl-m-aminophenol3-Hydroxy-N,N-dimethylaniline3-N,N-DimethylaminophenolDTXSID0025101X6Q73Z0ZIJ
名称をさらに表示
3-(ジメチルアミノ)フェノール(3-ヒドロキシフェニル)ジメチルアミンm-(ジメチルアミノ)フェノールm-(N,N-ジメチルアミノ)フェノール3-ジメチルアミノフェノールN,N-ジメチル-3-アミノフェノール3‐ジメチルアミノフェノールM-ジメチルアミノフェノール3-DMAPDIMETHYLAMINOPHENOLNeostigmine impurity BNSC 62017JACS-99-07-03-DIMETHYLAMINPHENOL
DTXCID105101M-(N,N-DIMETHYLAMINO)PHENOLNSC-62017RefChem:495062202-727-0N,N-Dimethyl-3-aminophenol3-(Dimethylamlno)phenolm-Dimethylaminophenol

データベース識別子

CAS
99-07-0
PubChem CID
7421
DTXSID
DTXSID0025101
ChEMBL
CHEMBL225257
UNII
X6Q73Z0ZIJ
EC Number
202-727-0
Nikkaji
J113.882K

物性

構造計算による物性補完中

XLogP
1.6
極性表面積
23.5 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
1
重原子数
10
形式電荷
0
複雑度
103

実験および物理化学的性質

LogP1.56
Solubilityless than 0.1 mg/mL at 68 °F (NTP, 1992)
Boiling Point509 to 514 °F at 760 mmHg (NTP, 1992)
Melting Point180 to 183 °F (NTP, 1992)
Physical Description3-dimethylaminophenol appears as needles (from ligroin) or a dark gray solid. (NTP, 1992)

物理化学的性質

融点
82 · 82-84 °C(lit.)
沸点
265 · 265-268°C
比重(密度)
1.0976 · 1.0976 (rough estimate)
屈折率
1.5895 · 1.5895 (estimate)
闪点
148 °C · 148 °C
貯蔵温度
Keep in dark place,Inert atmosphere,Room temperature
溶解性
DMSO(微量)、メタノール(微量)
外見
粉
酸解離定数(Pka)
10.06 · 10.06±0.10(Predicted)
色
バイオレット

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 · 4 件

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 152 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Phenol, 3-(dimethylamino)-
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes.
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 件

An amine and phenol. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Phenols do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has pKa = 9.88). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid.

化学と産業

用途と製造

General Manufacturing InformationPhenol, 3-(dimethylamino)-: ACTIVE
応用分野 · 3 件

用途キサンテン系塩基性染料の中間体。

使用3-Dimethylaminophenol can be used as neostigmine bromide intermediate and dye intermediate.

一般的な説明Needles (from ligroin) or a dark gray solid.

上流・下流製品情報

上流原料

3-アミノフェノール2-アミノ-4-ヒドロキシベンゼンスルホン酸N,N-ジメチル-m-アニシジン3-(N,N-ジメチルアミノ)フェニルボロン酸3-ブロモフェノールジメチルアミンレソルシノール水素水和物

下流製品

3-Aminophenyl N,N-dimethylcarbamate, 97

関連反応

62 件
反応記録を作成
HRID 35601 の反応式
HRID 35601反応物としてuspto-grants-1988_08
HRID 47254 の反応式
HRID 47254反応物としてuspto-grants-2004_03
HRID 86879 の反応式
HRID 86879反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 129897 の反応式
HRID 129897反応物としてuspto-grants-1995_11
HRID 129898 の反応式
HRID 129898反応物としてuspto-grants-1995_11
HRID 201880 の反応式
HRID 201880反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 215913 の反応式
HRID 215913反応物としてuspto-grants-2012_06
HRID 215928 の反応式
HRID 215928反応物としてuspto-grants-2012_06
1 / 8 ページ

化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
PH
7 · 7 (10g/l, H2O, 20℃)(slurry)
水溶解度
わずかに溶ける
BRN
774631 · 774631
安定性
安定。空気に敏感な場合があります。可燃性。強力な酸化剤とは相容れない。
InChI
1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3
InChIKey
MESJRHHDBDCQTH-UHFFFAOYSA-N
SMILES
CN(C)c1cccc(O)c1
CAS データベース
99 · 99-07-0(CAS DataBase Reference)
NISTの化学物質情報
3 · Phenol, 3-(dimethylamino)-(99-07-0)
EPAの化学物質情報
m-(Dimethylamino)phenol (99-07-0)

化学的性質

化学的特性Brown to Purple Solid

Air and Water ReactionsSensitive to prolonged exposure to air. Insoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

安全データ

wgk
3
tsca
TSCA listed
rtecs
SL1050000
hs_code
29222900
risk_code
36/37/38-20/21/22
化審法
(9)-2069
hazard_code
Xi,Xn
hazard_note
Irritant
safety_code
26-36-36/37/39-22
Hazard Classifications
Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス
11 - Combustible Solids
4-(ジメチルアミノ)-2-ヒドロキシベンズアルデヒド
4-(ジメチルアミノ)フェノール
ジメチルカルバミド酸m-(ジメチルアミノ)フェニル
ベンジルグリシジルエーテル
C.I.ベーシックレッド11
rhodamine 3G