基本情報
- 標準SMILES
COc1ccc(N)cc1OC- InChIKey
LGDHZCLREKIGKJ-UHFFFAOYSA-N- 分子式
- C8H11NO2
- 平均分子量
- 153.18 g/mol
- 単同位体質量
- 153.07897859
概要
3,4-dimethoxyaniline is a brown powder. (NTP, 1992)
名称と識別子
- 優先名称
- 3,4-Dimethoxyaniline
- IUPAC
- 3,4-dimethoxyaniline
- 現地名
- 3,4-ジメトキシアニリン
- 英語名
- 4-Aminoveratrole
- 分子式
- C8H11NO2
- 分子量
- 153.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
6315-89-5- PubChem CID
- 22770
- DTXSID
DTXSID8064226- UNII
- XD9UJ596XD
- EC Number
- 228-647-6
- Nikkaji
- J15.119J
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 44.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 119
実験および物理化学的性質
Physical Description
3,4-dimethoxyaniline is a brown powder. (NTP, 1992)
Brown solid; [CAMEO] Brown crystalline solid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 85 · 85-89 °C (lit.)
- 沸点
- 174 · 174-176 °C/22 mmHg (lit.)
- 比重(密度)
- 1.1577 · 1.1577 (rough estimate)
- 屈折率
- 1.464 · 1.4640 (estimate)
- 闪点
- 174 · 174-176°C/22mm
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- クロロホルム(少量)、メタノール(少量)
- 酸解離定数(Pka)
- 4.78 · 4.78±0.10(Predicted)
- 外見
- 結晶性粉末
- 色
- 茶色
- 水溶解度
- 不溶性
- BRN
- 743399 · 743399
- InChI
- 1S/C8H11NO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,9H2,1-2H3
- InChIKey
- LGDHZCLREKIGKJ-UHFFFAOYSA-N
- SMILES
- COc1ccc(N)cc1OC
- CAS データベース
- 6315 · 6315-89-5(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Benzenamine, 3,4-dimethoxy-(6315-89-5)
- EPAの化学物質情報
- 3 · 3,4-Dimethoxyaniline (6315-89-5)
化学的性質
化学的特性BROWN CRYSTALLINE POWDER
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 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
Hazards Summary
An irritant; [NTP] May cause irritation; May induce methemoglobinemia; Harmful by ingestion and inhalation; Toxic by skin absorption; Prolonged or repeated exposure may cause organ injury; [Alfa Aesar MSDS] See 2,4-Dimethoxyanilineand 2,5-Dimethoxyaniline.
Reactivity Profile
3,4-DIMETHOXYANILINE is sensitive to prolonged exposure to light. (NTP, 1992). 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
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 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)
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
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BX4550000
- ridadr
- 2811
- hs_code
- 29222900
- risk_code
- 22-36/37/38-20/21/22
- 化審法
- (3)-616
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic/Irritant
- safety_code
- 22-24/25-36/37/39-26-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
用途と製造
応用分野
用途有機合成原料。
使用3,4-Dimethoxyaniline is commonly used as fine chemicals, used for pharmaceutical intermediates.
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下流製品
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