基本情報
- CAS
14199-15-6- 標準SMILES
COC(=O)Cc1ccc(O)cc1- InChIKey
XGDZEDRBLVIUMX-UHFFFAOYSA-N- 分子式
- C9H10O3
- 平均分子量
- 166.17 g/mol
- 単同位体質量
- 166.06299418
概要
Methyl 2-(4-hydroxyphenyl)acetate is a methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a methyl ester and a member of phenols. It is functionally related to a 4-hydroxyphenylacetic acid.
名称と識別子
- 優先名称
- Benzeneacetic acid, 4-hydroxy-, methyl ester
- IUPAC
- methyl 2-(4-hydroxyphenyl)acetate
- 現地名
- 4-ヒドロキシフェニル酢酸メチル
- 英語名
- Methyl 4-hydroxyphenylacetate
- 分子式
- C9H10O3
- 分子量
- 166.17
名称と別名
Methyl 4-hydroxyphenylacetateBenzeneacetic acid, 4-hydroxy-, methyl esterMethyl (4-hydroxyphenyl)acetateEINECS 238-050-2AI3-36062DTXSID0065725RefChem:562869DTXCID4034605238-050-214199-15-6methyl 2-(4-hydroxyphenyl)acetate4-Hydroxyphenylacetic acid methyl ester
名称をさらに表示
4-ヒドロキシフェニル酢酸メチル2-(4-ヒドロキシフェニル)酢酸メチル(4-ヒドロキシフェニル)酢酸メチルp-ヒドロキシフェニル酢酸メチル4-ヒドロキシベンゼン酢酸メチルヒドロキシフェニル酢酸メチルエステル4‐ヒドロキシフェニル酢酸メチルメチル 2-(4-ヒドロキシフェニル)アセタートAtenolol Impurity 13METHYL P-HYDROXYPHENYL ACETATEMethyl4-Hydroxyphenylacetate>Methyl 4-hydroxyphenylacetate 99%Methyl 4-hydroxyphenylacetate,99%
MFCD000023874-Hydroxyphenylacetic acid methl esterp-Hydroxyphenylacetic acid methyl ester4-hydroxybenzeneacetic acid methyl ester(4-hydroxyphenyl)acetic acid methyl esterAcetic acid, (p-hydroxyphenyl)-, methyl estermethyl p-hydroxyphenylacetatemethyl 4-hydroxyphenylethanoate
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 46.5 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
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 148
実験および物理化学的性質
Endocrine DisruptorsPotential endocrine disrupting compound
物理化学的性質
- 融点
- 55 · 55-58 °C (lit.)
- 沸点
- 162 · 162-163 °C/5 mmHg (lit.)
- 比重(密度)
- 1.1708 · 1.1708 (rough estimate)
- 屈折率
- 1.55 · 1.5500 (estimate)
- 闪点
- 163 °C/5mm · 163°C/5mm
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- クロロホルム、メタノール
- 酸解離定数(Pka)
- 9.72 · 9.72±0.13(Predicted)
- 外見
- クリスタル
- 色
- 白色～淡黄色
- BRN
- 2087538 · 2087538
- InChI
- 1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
- InChIKey
- XGDZEDRBLVIUMX-UHFFFAOYSA-N
- SMILES
- COC(=O)Cc1ccc(O)cc1
- LogP
- 1.6 · 1.6
- CAS データベース
- 14199 · 14199-15-6(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 4% (2 of 50) of reports.
Warning
H315 (96%): 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationStatus: Active Update: 21-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18649
Hazard Classes and CategoriesSkin Irrit. 2 (96%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182990
- risk_code
- 36/37/38
- 化審法
- (3)-3629
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 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
用途と製造
General Manufacturing InformationBenzeneacetic acid, 4-hydroxy-, methyl ester: ACTIVE
応用分野
使用Methyl 4-hydroxyphenylacetate was used in the synthesis of 4-(2-hydroxy-3-isopropylamino)propoxyphenylacetic acid.
一般的な説明Methyl 4-hydroxyphenylacetate inhibits the activity of tobacco mosaic virus (TMV).
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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