基本情報
- 標準SMILES
O.c1cnc2c(c1)ccc1cccnc12- InChIKey
PPQJCISYYXZCAE-UHFFFAOYSA-N- 分子式
- C12H8N2.H2O
- 平均分子量
- 198.22 g/mol
- 単同位体質量
- 198.07931294
概要
O-phenanthroline monohydrate appears as white crystalline powder or solid. Slight odor. (NTP, 1992)
名称と識別子
- 優先名称
- 1,10-Phenanthroline hydrate
- IUPAC
- 1,10-phenanthroline;hydrate
- 現地名
- 1,10-フェナントロリン 一水和物
- 英語名
- 1,10-Phenanthroline hydrate
- 分子式
- C12H8N2.H2O
- 分子量
- 198.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
5144-89-8- PubChem CID
- 21226
- DTXSID
DTXSID6075302- ChEMBL
CHEMBL1255788- UNII
- KSX215X00E
- EC Number
- 627-114-9
物性
構造計算による物性
- 極性表面積
- 26.8 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
- 0
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 182
実験および物理化学的性質
Physical Description
O-phenanthroline monohydrate appears as white crystalline powder or solid. Slight odor. (NTP, 1992)
White solid with a mild odor; [CAMEO] Off-white odorless crystals; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 100 · 100-104 °C(lit.)
- 沸点
- 365.1 ° · 365.1°
- 比重(密度)
- 1.1 · 1.10
- 蒸気密度
- 6.2 · 6.2 (vs air)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 200 MM · メタノール:ソリュブル200MM(原液は-20℃で数ヶ月安定)
- 外見
- 針状結晶
- 色
- オフホワイト、保管中にクリーム色になることがあります
- 由来生物
- synthetic (organic)
- 水溶解度
- 0.01 g/100 · <0.01 g/100 mL で 21 ºC
- Merck
- 14 · 14,7214
- BRN
- 4008096 · 4008096
- 安定性
- 安定。鉄、その他の重金属、強力な酸化剤、強酸とは相容れない。
- InChI
- 1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
- InChIKey
- PPQJCISYYXZCAE-UHFFFAOYSA-N
- SMILES
- O.c1cnc2c(c1)ccc3cccnc23
- CAS データベース
- 5144 · 5144-89-8(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · 1,10-Phenanthroline, monohydrate (5144-89-8)
化学的性質
化学的特性white crystals or powder
安全と法規制
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 122 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 1,10-Phenanthroline, monohydrate
1,10-Phenanthroline monohydrate: Does not have an individual approval but may be used under an appropriate group standard
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)
安全データ
- wgk
- 3
- tsca
- Yes
- rtecs
- SF8437000
- ridadr
- UN 2811 6.1/PG 3
- 毒性
- LD50 orally in Rabbit: 132 mg/kg
- hs_code
- 29339990
- risk_code
- 25-50/53
- 化審法
- (5)-3915
- hazard_code
- T,N
- safety_code
- 45-60-61
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
- 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
薬理情報
MeSH Pharmacological Classification
Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Drugs that inhibit cholinesterases. The neurotransmitter ACETYLCHOLINE is rapidly hydrolyzed, and thereby inactivated, by cholinesterases. When cholinesterases are inhibited, the action of endogenously released acetylcholine at cholinergic synapses is potentiated. Cholinesterase inhibitors are widely used clinically for their potentiation of cholinergic inputs to the gastrointestinal tract and urinary bladder, the eye, and skeletal muscles; they are also used for their effects on the heart and the central nervous system.
Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.
Agents that are capable of inserting themselves between the successive bases in DNA, thus kinking, uncoiling or otherwise deforming it and therefore preventing its proper functioning. They are used in the study of DNA.
Organic chemicals that form two or more coordination links with an iron ion. Once coordination has occurred, the complex formed is called a chelate. The iron-binding porphyrin group of hemoglobin is an example of a metal chelate found in biological systems.
Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).
用途と製造
Uses
Used as an analytical reagent, colorimetric indicator, and in organic syntheses; [Merck Index] Used as a drier in the coatings industry; [NTP]
Painting (Pigments, Binders, and Biocides) [Category: Paint]
応用分野
用途鉄の比色定量、酸化還元滴定指示薬(フェロイン)。
一般的な説明White crystalline powder or solid. Slight odor.
調製方法
純化方法Crystallise its picrate (m 191o) from EtOH; then the free base is liberated with aqueous alkali, dried at 78o/8mm over P2O5 and crystallised from pet ether (b 80-100o). [Cumper et al. J Chem Soc 1188 1962.] It can be purified by zone melting. It has also been crystallised from hexane, *benzene/pet ether (b 40-60o) or sodium-dried *benzene, dried and stored over H2SO4. The monohydrate is obtained by crystallisation from aqueous EtOH or ethyl acetate. It has been crystallised from H2O (300 parts) to give the monohydrate m 102-103o which sublimes at 10-3mm [Fielding & LeFevre J Chem Soc 1811 1951.] The anhydrous compound has m 118o (after drying at high vacuum at 80o) and is also obtained by recrystallisation from pet ether or *C6H6 (70 parts) and drying at 78o/8mm. [UV: Badger et al. J Chem Soc 3199 1951.] IthasapKainH2Oof 4.857 (25o) or 5.02 (20o) and 4.27 in 50% aqueous EtOH (20o). [Albert et al. J Chem Soc 2240 1948]. [Beilstein 23 H 227, 23 II 235, 23/8 V 419.]
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