基本情報
- CAS
1074-12-0- 標準SMILES
O=CC(=O)c1ccccc1- InChIKey
OJUGVDODNPJEEC-UHFFFAOYSA-N- 分子式
- C8H6O2
- 平均分子量
- 134.13 g/mol
- 単同位体質量
- 134.03677943
名称と識別子
- 優先名称
- Phenylglyoxal
- IUPAC
- 2-oxo-2-phenylacetaldehyde
- 現地名
- フェニルグリオキサール一水和物
- 英語名
- Phenylglyoxal
- 分子式
- C8H6O2
- 分子量
- 134.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
1074-12-0- PubChem CID
- 14090
- DTXSID
DTXSID8025888- ChEMBL
CHEMBL233632- ChEBI
CHEBI:88868- UNII
- N45G3015PA
- EC Number
- 214-036-1
- Nikkaji
- J95.649J
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 34.1 Ų
- 水素結合供与体数
- 0
- 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
- 134
物理化学的性質
- 融点
- 76 °C · ~76 °C
- 沸点
- 142 °C/125mmHg · 142°C/125mmHg
- 比重(密度)
- 1.133 · 1.133±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 外見
- solid
- BRN
- 1854721 · 1854721
- InChI
- InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H
- InChIKey
- OJUGVDODNPJEEC-UHFFFAOYSA-N
- SMILES
- C1(=CC=CC=C1)C(=O)C=O
- CAS データベース
- 1074 · 1074-12-0(CAS DataBase Reference)
化学的性質
化学的特性white to light yellow powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
安全データ
- wgk
- 3
- rtecs
- MD3260000
- hs_code
- 29122900
- risk_code
- 22-36/37/38-41
- hazard_code
- Xn
- safety_code
- 22-26-36-39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
応用分野
解説benzoylformaldehyde.C8H6O2(134.13).安息香酸エチルにカリウムメチルスルフィニルメチドを作用させて生成するフェニルグリオキシサールのチオアセタールを,酢酸銅(Ⅱ)で処理してつくる."黄色の液体.沸点63~65 ℃(66 Pa).一水和物は融点94 ℃.pH 8~9でタンパク質中のアルギニン残基と特異的に反応するので,アルギニンの選択的修飾試薬として使用されている.[CAS 1074-12-0]森北出版「化学辞典(第2版)
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