基本情報
- 標準SMILES
CCNc1cc(O)ccc1C- InChIKey
CTGSQPRDMHCIMM-UHFFFAOYSA-N- 分子式
- C9H13NO
- 平均分子量
- 151.21 g/mol
- 単同位体質量
- 151.09971404
概要
3-ethylamino-4-methylphenol is a purple solid. (NTP, 1992)
名称と識別子
- 優先名称
- 3-Ethylamino-4-methylphenol
- IUPAC
- 3-(ethylamino)-4-methylphenol
- 現地名
- 3-エチルアミノ-4-メチルフェノール
- 英語名
- 3-Ethylamino-4-methylphenol
- 分子式
- C9H13NO
- 分子量
- 151.21
名称と別名
名称をさらに表示
データベース識別子
- CAS
120-37-6- PubChem CID
- 8428
- DTXSID
DTXSID7025269- ChEMBL
CHEMBL1520783- UNII
- 8002QME89H
- EC Number
- 204-391-0
- Nikkaji
- J27.387B
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 32.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 116
実験および物理化学的性質
物理化学的性質
- 融点
- 85 · 85-87 °C (lit.)
- 沸点
- 135 · 135-140°C 3mm
- 比重(密度)
- 1.0406 · 1.0406 (rough estimate)
- 屈折率
- 1.538 · 1.5380 (estimate)
- 闪点
- 135 · 135-140°C/3mm
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 外見
- powder to crystal
- 酸解離定数(Pka)
- 10.66 · 10.66±0.18(Predicted)
- 色
- White to Gray to Red
- 水溶解度
- 水に不溶。
- BRN
- 3241548 · 3241548
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C9H13NO/c1-3-10-9-6-8(11)5-4-7(9)2/h4-6,10-11H,3H2,1-2H3
- InChIKey
- CTGSQPRDMHCIMM-UHFFFAOYSA-N
- SMILES
- CCNc1cc(O)ccc1C
- CAS データベース
- 120 · 120-37-6(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Phenol, 3-(ethylamino)-4-methyl-(120-37-6)
- EPAの化学物質情報
- 3 · 3-(Ethylamino)-4-methylphenol (120-37-6)
化学的性質
化学的特性purple solid
安全と法規制
GHS分類
GHS Classification
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Reactivity Profile
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.
安全と保護具
First Aid
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
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 ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 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 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)
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
- 2
- tsca
- TSCA listed
- rtecs
- SL4105000
- hs_code
- 29222990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
使用3-Ethylamino-4-methylphenol was used in the synthesis of rhodol by undergoing condensation reaction with 2-(2,4-dihydroxybenzoyl)benzoic acid.
一般的な説明Purple solid.
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