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HCID 7690作成日:2026年10月26日

4-Methoxyphenylacetic Acid

https://huagongshe.com/ja/chemical/7690

4-Methoxyphenylacetic Acid の分子構造式

識別子と物理属性

CAS No.104-01-8
分子式C9H10O3
平均分子量166.17 g/mol
単同位体質量166.06299418 g/mol
SMILESCOc1ccc(CC(=O)O)cc1
InChIKeyNRPFNQUDKRYCNX-UHFFFAOYSA-N
PubChem CID7690
ChEMBLCHEMBL1760597
ChEBICHEBI:55501
EC No.203-166-4
DTXSIDDTXSID1059288

化学・物理的性質

XLogP1.4
極性表面積46.5
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
SpringerMaterials PropertiesChemical shift
LogP(分配係数)1.421.48
溶解度18 mg/mL
沸点138.00 to 140.00 °C. @ 3.00 mm Hg
融点87 °C
Physical Description4-methoxyphenylacetic acid appears as pale yellow or off white colored flakes. Severely irritates skin and eyes. May be toxic by ingestion.Solid
Collision Cross Section122.84 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]137.4 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]

安全性と法規制

GHS 分類WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1334 reports by companies from 8 notifications to the ECHA C&L Inventory.
規制情報Chemical: Benzeneacetic acid, 4-methoxy-Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/189814-Methoxphenylacetic Acid: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報IMAP assessments - Benzeneacetic acid, 4-methoxy-: Human health tier I assessment
輸送ラベル(DOT)Corrosive
火災危険Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
健康有害性Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
反応性グループAcids, Carboxylic
Reactivity ProfileCarboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in waterthose with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry. Even "insoluble" carboxylic acids may absorb enough water from the air and dissolve sufficiently in it to corrode or dissolve iron, steel, and aluminum parts and containers. Carboxylic acids, like other acids, react with cyanide salts to generate gaseous hydrogen cyanide. The reaction is slower for dry, solid carboxylic acids. Insoluble carboxylic acids react with solutions of cyanides to cause the release of gaseous hydrogen cyanide. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Carboxylic acids, especially in aqueous solution, also react with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactionslike other acids, they often catalyze (increase the rate of) chemical reactions.
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)
消火Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
応急処置Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
非火災時の漏出対応Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: