基本情報
- 標準SMILES
CCOc1ccc(N)cc1- InChIKey
IMPPGHMHELILKG-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
P-phenetidine is a colorless to dark red liquid. (NTP, 1992)
名称と識別子
- 優先名称
- 4-Ethoxyaniline
- IUPAC
- 4-ethoxyaniline
- 現地名
- フェネチジン
- 英語名
- Phenetidine
- 分子式
- C8H11NO
- 分子量
- 137.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
156-43-4- PubChem CID
- 9076
- DTXSID
DTXSID0025864- ChEMBL
CHEMBL250969- ChEBI
CHEBI:85505- UNII
- 9TSL224ZSE
- EC Number
- 205-855-5
- Nikkaji
- J2.032J
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 35.3 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 87.3
実験および物理化学的性質
LogP
1.24
1.24
Density
1.0652 at 61 °F (NTP, 1992) - Denser than water; will sink
1.1 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0
Solubility
5 to 10 mg/mL at 68 °F (NTP, 1992)
Solubility in water, g/100ml at 20 °C: 2 (moderate)
Flash Point
240 °F (NTP, 1992)
120 °C c.c.
Boiling Point
482 °F at 760 mmHg (NTP, 1992)
253-255 °C
Melting Point
36 to 39 °F (NTP, 1992)
2.4 °C
Vapor Density
4.73 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Relative vapor density (air = 1): 4.7
Vapor Pressure
3.48 mmHg at 77 °F (NTP, 1992)
0.01 [mmHg]
Vapor pressure, Pa at 50 °C: 10
Physical Description
P-phenetidine is a colorless to dark red liquid. (NTP, 1992)
CBI
Colorless liquid; Turns red to brown on air and light exposure; [Merck Index] Brown liquid with an unpleasant odor; [Alfa Aesar MSDS]
COLOURLESS LIQUID. TURNS DARK RED ON EXPOSURE TO AIR AND LIGHT.
物理化学的性質
- 融点
- 2 · 2-5 °C(lit.)
- 沸点
- 250 °C · 250 °C(lit.)
- 比重(密度)
- 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
- 蒸気圧
- 2.93 Pa · 2.93Pa at 25℃
- 屈折率
- 20 · n20/D 1.559(lit.)
- 闪点
- 240 °F · 240 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 20 g/リットル · 20g/リットル
- 酸解離定数(Pka)
- 5.2 · 5.2(at 28℃)
- 外見
- 液体
- 色
- クリアイエロー
- PH
- 8 · 8 (1g/l, H2O, 20℃)
- 水溶解度
- 実質的に不溶
- Merck
- 14 · 14,7228
- BRN
- 606666 · 606666
- Dielectric constant
- 7.3 · 7.3(21℃)
- 安定性
- 安定していますが、光と空気に敏感です。可燃性。強力な酸化剤とは相容れない。
- 化粧品成分の機能
- ヘアカラーリング
- InChI
- 1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3
- InChIKey
- IMPPGHMHELILKG-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(N)cc1
- CAS データベース
- 156 · 156-43-4(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Ethoxyaniline(156-43-4)
- EPAの化学物質情報
- p-Phenetidine (156-43-4)
化学的性質
化学的特性colourless liquid
安全と法規制
GHS分類
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Benzenamine, 4-ethoxy-
Benzenamine, 4-ethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 4-ethoxy- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 08-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10853
Phenetidine: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
This compound is combustible. (NTP, 1992)
Combustible.
Hazards Summary
An eye irritant; May induce methemoglobinemia; [ICSC] Causes methemoglobinemia in repeated-dose oral studies of rats; [RTECS] Toxic by ingestion, inhalation, and skin absorption; May cause contact irritation, cyanosis, hypothermia, headache, drowsiness, vomiting, nephritis, and alimentary tract irritation; [NTP] Case report of methemoglobinemia from occupational exposure; Sensitizing in 2 of 3 maximization tests of guinea pigs; Not a lung sensitizer in guinea pigs; Some evidence of skin sensitization in humans; [IUCLID] A strong eye irritant; May cause skin sensitization; Harmful by ingestion, inhalation, and skin absorption; Suspected mutagen; [Alfa Aesar MSDS] See m-Phenetidine. See p-Anisidine.
安全と保護具
Fire Fighting
Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Use powder, alcohol-resistant foam, water spray, carbon dioxide.
First Aid Measures
Fresh air, rest.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
Rinse with plenty of water (remove contact lenses if easily possible).
Rinse mouth. Seek medical attention if you feel unwell.
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: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed 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.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
毒性情報
安全データ
- F
- 8-10
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- SI6465500
- ridadr
- UN 2311 (PHENETIDINES)
- 毒性
- LD50 orl-rat: 580 mg/kg GISAAA 35(8),28,70
- PRTR法
- 第二種指定化学物質
- hs_code
- 29222200
- risk_code
- 23/24/25-33-68-43-36-20/21/22
- 化審法
- (3)-682
- 安衛法
- 変異原性物質
- 消防法
- 危-4-3-III
- hazard_code
- T,Xi,Xn
- hazard_note
- Irritant
- safety_code
- 28-36/37-45-46
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Muta. 2Skin Sens. 1
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
毒性と防護
毒性LD50 580 mg/kg(ラット,経口).
化学と産業
用途と製造
General Manufacturing Information
Explosives Manufacturing
Benzenamine, 4-ethoxy-: ACTIVE
応用分野
解説フェネチジン,いずれも常温では液体.エタノール,希酸に可溶,水に不溶.空気中で褐色ないし赤褐色に着色する.染料の中間体.皮膚からの体内吸収には注意を要する.p-フェネチジンは医薬アセトフェネチジン,フェノコール,甘味剤ズルチンなどの中間物として使われる.λmax 237.5,303.5 nm(log ε 4.95,3.38).森北出版「化学辞典(第2版)
用途染料中間体
使用A toxic metabolite of Phenacetin (P294580) which exhibits high renal toxicity. p-Phenetidine also reduced COX-1 and COX-2 expression in neutrophils.
一般的な説明Colorless to dark red liquid.
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: An aromatic ether that is aniline in which the hydrogen at position 4 is replaced by an ethoxy group. It is a hydrolysis metabolite of phenacetin.
関連反応
関連ノート
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