基本情報
- 標準SMILES
CCOc1ccccc1N- InChIKey
ULHFFAFDSSHFDA-UHFFFAOYSA-N- 分子式
- C8H11NO
- 平均分子量
- 137.18 g/mol
- 単同位体質量
- 137.08406397
名称と識別子
- 優先名称
- o-Phenetidine
- IUPAC
- 2-ethoxyaniline
- 現地名
- o-フェネチジン
- 英語名
- o-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
1321-31-9、94-70-2- PubChem CID
- 7203
- DTXSID
DTXSID5025863- ChEMBL
CHEMBL1525301- ChEBI
CHEBI:190954- UNII
- I76155S2AA
- EC Number
- 202-356-4
- Nikkaji
- J7.480B
物性
構造計算による物性
- XLogP
- 1.5
- 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
- 95
実験および物理化学的性質
Vapor Pressure
1 mmHg at 152.6 °F ; 25 mmHg at 271 °F (NTP, 1992)
0.02 [mmHg]
Physical Description
Reddish brown oily liquid. (NTP, 1992)
Oily liquid; Rapidly turned brown by light and air; [Merck Index] Reddish-brown oily liquid; [CAMEO] Clear dark red liquid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- -20 °C · -20 °C
- 沸点
- 231 · 231-233 °C(lit.)
- 比重(密度)
- 1.051 g/mL · 1.051 g/mL at 25 °C(lit.)
- 蒸気圧
- 1 mm · 1 mm Hg ( 67 °C)
- 屈折率
- 20 · n20/D 1.555(lit.)
- 闪点
- 177 °F · 177 °F
- 貯蔵温度
- 15 °C · Store at +15°C to +25°C.
- 溶解性
- 7 g/リットル · 7g/リットル
- 外見
- 液体
- 酸解離定数(Pka)
- 4.43 · 4.43(at 28℃)
- 色
- ディープレッド
- 水溶解度
- 24.5 ℃で0.5~1.0g/100mL · 24.5℃で0.5~1.0g/100mL
- Merck
- 14 · 14,7227
- BRN
- 637069 · 637069
- InChI
- 1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3
- InChIKey
- ULHFFAFDSSHFDA-UHFFFAOYSA-N
- SMILES
- CCOc1ccccc1N
- CAS データベース
- 94 · 94-70-2(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzenamine, 2-ethoxy-(94-70-2)
- EPAの化学物質情報
- o-Phenetidine (94-70-2)
化学的性質
化学的特性deep red liquid
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]
P260, P261, P262, P264, P270, P271, 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
Regulatory Information
Chemical: Benzenamine, 2-ethoxy-
Status: Active Update: 08-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10083
2-Aminophenetole: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Exposure to this compound may cause cyanosis, hypothermia, headache, drowsiness, vomiting, irritation of the alimentary tract and nephritis.;ACUTE/CHRONIC HAZARDS: This compound and its vapors may cause irritation of the eyes, skin and mucous membranes. (NTP, 1992)
Hazards Summary
Toxic (vapor is also hazardous); Can be absorbed through skin; [Merck Index] Liquid or vapor may cause skin, eye, and mucous membrane irritation; Other symptoms may include cyanosis, headache, drowsiness, vomiting, alimentary tract irritation, and nephritis; [NTP] May induce methemoglobinemia; Harmful by ingestion; Toxic by inhalation and skin absorption; [Sigma-Aldrich MSDS] See p-Phenetidine.
Reactivity Profile
O-PHENETIDINE neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.
Hazard Classes and Categories
Acute Tox. 3 (97.9%);Acute Tox. 3 (100%);Acute Tox. 3 (100%);STOT RE 2 (96.8%)
Acute toxicity - category 3;Acute toxicity - category 3;Acute toxicity - category 3;Specific target organ toxicity (repeated exposure) - category 2
Acute Tox. 3 *;Acute Tox. 3 *;Acute Tox. 3 *;STOT RE 2 *
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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
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 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.;STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store under refrigerated temperatures. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
Isolation and Evacuation
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
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)
毒性情報
法規制情報
Regulatory Information
Chemical: Benzenamine, 2-ethoxy-
Status: Active Update: 08-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10083
2-Aminophenetole: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 8-10-23
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SI6465300
- ridadr
- UN 2311 6.1/PG 3
- 毒性
- LD50 orl-rbt: 600 mg/kg NYKZAU 52,215,56
- hs_code
- 29222200
- risk_code
- 23/24/25-33
- 化審法
- (3)-682, (3)-2773
- 消防法
- 危-4-3-III
- hazard_code
- T,Xi
- hazard_note
- Irritant
- safety_code
- 28-36/37-45-28A
- hazard_class
- 6.1
- packing_group
- III
- 自然発火温度
- 425 °C
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
用途と製造
応用分野
使用manufacture of dyes.
一般的な説明Reddish brown oily liquid.
調製方法
製造方法o-Phenetidine is produced from 2- ethoxynitrobenzene by reduction with iron or by catalytic hydrogenation in the presence of precious-metal catalysts or Raney nickel.
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: o-Phenetidine is a substituted aniline and an aromatic ether. It is used in the manufacture of acetophenetidin.
関連反応
関連ノート
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