2-ヒドロキシフェニル酢酸
(2-Hydroxyphenyl)acetic acid
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基本情報
- CAS
614-75-5- 標準SMILES
O=C(O)Cc1ccccc1O- InChIKey
CCVYRRGZDBSHFU-UHFFFAOYSA-N- 分子式
- C8H8O3
- 平均分子量
- 152.15 g/mol
- 単同位体質量
- 152.04734411
概要
(2-hydroxyphenyl)acetic acid is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has a role as a mouse metabolite and a human metabolite. It is a member of phenols and a hydroxy monocarboxylic acid. It is functionally related to an acetic acid and a phenol. It is a conjugate acid of a (2-hydroxyphenyl)acetate.
名称と識別子
- 優先名称
- (2-Hydroxyphenyl)acetic acid
- IUPAC
- 2-(2-hydroxyphenyl)acetic acid
- 現地名
- 2-ヒドロキシフェニル酢酸
- 英語名
- 2-Hydroxyphenylacetic acid
- 分子式
- C8H8O3
- 分子量
- 152.15
名称と別名
2-Hydroxyphenylacetic acid614-75-5(2-Hydroxyphenyl)acetic acid2-Hydroxybenzeneacetic acidBenzeneacetic acid, 2-hydroxy-(o-Hydroxyphenyl)acetic acidAcetic acid, (o-hydroxyphenyl)-UK3R9Q59AValpha-hydroxy phenylacetic acidDTXSID1060633NSC-62000CHEBI:28478
名称をさらに表示
2-ヒドロキシフェニル酢酸2-(2-ヒドロキシフェニル)酢酸2-ヒドロキシベンゼン酢酸(2-ヒドロキシフェニル)酢酸(o-ヒドロキシフェニル)酢酸o-ヒドロキシフェニル酢酸o-ヒドロキシベンゼン酢酸2‐ヒドロキシフェニル酢酸2-ヒドロキシフェニル酢酸, 98%Glycopyrronium Bromide EP Impurity C2-HPAANSC 620006-APA Impurity 6Valine Impurity 732-Hydroxyphenlacetichydroxyphenylacetateo-Hydroxyphenylacetic2-hydroxyphenylacetate
(2R)-2-oxidanyl-2-phenyl-ethanoic acido-hydroxyphenyl acetic acidRefChem:905769DTXCID3043025210-393-22-(2-hydroxyphenyl)acetic acidO-HYDROXYPHENYLACETIC ACIDortho-Hydroxyphenylacetic acid
物性
構造計算による物性補完中
- XLogP
- 0.9
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 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
- 144
実験および物理化学的性質
Chemical ClassesOther Classes -> Organic Acids
LogP
0.85
1.47
Solubility44 mg/mL
Melting Point145 - 147 °C
Vapor Pressure0.0000555 [mmHg]
Physical Description
Beige powder; [Sigma-Aldrich MSDS]
Solid
Collision Cross Section
130.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
130.7 Ų [M-H]-
物理化学的性質
- 融点
- 145 · 145-147 °C (lit.)
- 沸点
- 240 °C · 240°C (estimate)
- 比重(密度)
- 1.2143 · 1.2143 (rough estimate)
- 屈折率
- 1.4945 · 1.4945 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 75 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
Regulatory InformationChemical: Benzeneacetic acid, 2-hydroxy-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryAn irritant that may cause tissue destruction and serious eye injury on prolonged or repeated exposure; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
- F
- 10-23
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182990
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
化学と産業
用途と製造
General Manufacturing InformationBenzeneacetic acid, 2-hydroxy-: ACTIVE
応用分野
用途有機合成用試薬。
使用2-Hydroxyphenylacetic Acid is an intermediate in the synthesis of atenolol and 3,4-dihydroxyphenylacetic acid.
調製方法
純化方法Crystallise the acid from ether or chloroform (m 147o, m from latter solvent is always lower). [Beilstein 10 H 187, 10 I 81, 10 II 112, 10 III 422, 10 IV 536.]
上流・下流製品情報
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下流製品
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