基本情報
- 標準SMILES
O=[N+]([O-])c1ccccc1CCO- InChIKey
SLRIOXRBAPBGEI-UHFFFAOYSA-N- 分子式
- C8H9NO3
- 平均分子量
- 167.16 g/mol
- 単同位体質量
- 167.05824315
概要
O-nitrophenethyl alcohol appears as needles dark brown liquid. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Nitrophenethyl alcohol
- IUPAC
- 2-(2-nitrophenyl)ethanol
- 現地名
- 2-ニトロフェネチルアルコール
- 英語名
- 2-Nitrophenethyl alcohol
- 分子式
- C8H9NO3
- 分子量
- 167.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
15121-84-3、68966-80-3- PubChem CID
- 27054
- DTXSID
DTXSID2025763- ChEMBL
CHEMBL2137523- UNII
- J2TPT86IRJ
- EC Number
- 239-178-1、273-447-4
- Nikkaji
- J275E
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 66.1 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
- 12
- 形式電荷
- 0
- 複雑度
- 155
実験および物理化学的性質
物理化学的性質
- 融点
- 2 °C · 2 °C(lit.)
- 沸点
- 267 °C · 267 °C(lit.)
- 比重(密度)
- 1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.5637(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 酸解離定数(Pka)
- 14.63 · 14.63±0.10(Predicted)
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2
- InChIKey
- SLRIOXRBAPBGEI-UHFFFAOYSA-N
- SMILES
- OCCc1ccccc1[N+]([O-])=O
- CAS データベース
- 15121 · 15121-84-3(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzeneethanol, 2-nitro-(15121-84-3)
- EPAの化学物質情報
- 2 · 2-Nitrobenzeneethanol (15121-84-3)
化学的性質
化学的特性brown liquid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Reactivity Profile
A nitrated alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
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: 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.
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
- 3
- tsca
- TSCA listed
- rtecs
- SG8601000
- 毒性
- mic-sat 3333 mLg/plate EMMUEG 19(Suppl 21),2,1992
- hs_code
- 29062990
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
General Manufacturing Information
Benzeneethanol, 2-nitro-: INACTIVE
Benzeneethanol, ar-nitro-: INACTIVE
応用分野
使用2-Nitrophenethyl alcohol was used in the synthesis of indoles.
一般的な説明Needles dark brown liquid.
上流・下流製品情報
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下流製品
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