基本情報
- 標準SMILES
O=C(O)COc1ccccc1- InChIKey
LCPDWSOZIOUXRV-UHFFFAOYSA-N- 分子式
- C8H8O3
- 平均分子量
- 152.15 g/mol
- 単同位体質量
- 152.04734412
概要
Phenoxyacetic acid appears as light tan powder or white solid. (NTP, 1992)
名称と識別子
- 優先名称
- Phenoxyacetic Acid
- IUPAC
- 2-phenoxyacetic acid
- 現地名
- フェノキシ酢酸
- 英語名
- Phenoxyacetic acid
- 分子式
- C8H8O3
- 分子量
- 152.15
名称と別名
PHENOXYACETIC ACID2-phenoxyacetic acid122-59-8Phenoxyethanoic acidGlycolic acid phenyl ethero-Phenylglycolic acidPhenyl ether glycolic acidGlycol acid phenyl etherGlycollic acid phenyl etherFEMA No. 2872DTXSID9025873CHEBI:8075
名称をさらに表示
フェノキシ酢酸フェニリウムフェニルエーテルグリコール酸2-フェノキシ酢酸グリコール酸フェニルエーテルphenoxyaceticPhenyliumPHENYLOXYL ACETIC ACID2-cyclohexyloxyacetate2-(2-((4-aminophenyl)amino)ethoxy)acetic acidPHENYLIUM(R)PHENYLIUM(TM)AKOS BBS-00003724
YRC253429QNSC-9810DTXCID405873POA cpdRefChem:929029204-556-7Acetic acid, phenoxy-Phenoxy acetic acid
データベース識別子
- CAS
122-59-8- PubChem CID
- 19188
- DTXSID
DTXSID9025873- ChEMBL
CHEMBL173521- ChEBI
CHEBI:8075- UNII
- YRC253429Q
- EC Number
- 204-556-7
- Nikkaji
- J5.358I
物性
構造計算による物性
- XLogP
- 1.3
- 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
- 11
- 形式電荷
- 0
- 複雑度
- 127
実験および物理化学的性質
LogP1.34
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
1 to 5 mg/mL at 63 °F (NTP, 1992)
12 mg/mL at 10 °C
Slightly soluble in water; soluble in oils
Soluble at room temperature (in ethanol)
Boiling Point
545 °F at 760 mmHg (Decomposes) (NTP, 1992)
285.00 °C. @ 760.00 mm Hg
285 °C
Melting Point
208 to 212 °F (NTP, 1992)
98 - 99 °C
Physical Description
Phenoxyacetic acid appears as light tan powder or white solid. (NTP, 1992)
Solid
Colourless needle-like crystals; sour sweet odour
物理化学的性質
- 融点
- 98 · 98-100 °C (lit.)
- 沸点
- 285 °C · 285 °C
- 比重(密度)
- 1.2143 · 1.2143 (rough estimate)
- 屈折率
- 1.4447 · 1.4447 (estimate)
- FEMA
- 2872 · 2872 | PHENOXYACETIC ACID
- 闪点
- 165 °C · 165 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 10 % · エタノール：可溶10% 無色透明
- 外見
- 粒状粉末、顆粒、またはプリル
- 酸解離定数(Pka)
- 3.17 · 3.17(at 25℃)
- 色
- 白い
- 臭い (Odor)
- 1 %。酸っぱい甘い · プロピレングリコール中1.00%。酸っぱい甘い
- においのタイプ
- ハニー
- 水溶解度
- 17 ℃で0.1～0.5g/100mL · 17℃で0.1～0.5g/100mL
- Merck
- 14 · 14,7254
- JECFA Number
- 1026 · 1026
- BRN
- 907949 · 907949
- 安定性
- 安定。避けるべき物質には、強塩基、強酸化剤が含まれます。可燃性。
- 主な用途
- 農業洗浄剤化粧品環境フレーバーそして香料食品および飲料パーソナルケア
- 化粧品成分の機能
- 香料
- InChI
- 1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
- InChIKey
- LCPDWSOZIOUXRV-UHFFFAOYSA-N
- SMILES
- OC(=O)COc1ccccc1
- LogP
- 1.34 · 1.34
- CAS データベース
- 122 · 122-59-8(CAS DataBase Reference)
- NISTの化学物質情報
- Acetic acid, phenoxy-(122-59-8)
- EPAの化学物質情報
- Phenoxyacetic acid (122-59-8)
化学的性質
化学的特性Phenoxyacetic acid has a sour, sweet odor and a honey-like taste.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.5% (5 of 198) of reports.
Warning
H302 (93.4%): Harmful if swallowed [Warning Acute toxicity, oral]
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 198 reports by companies from 13 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: Acetic acid, phenoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenoxyacetic acid: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison Flammable Liquid
Fire HazardsFlash point data for this chemical are not available; however it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: This compound is a mild skin irritant. (NTP, 1992)
Reactive GroupAcids, Carboxylic
Reactivity ProfilePHENOXYACETIC ACID reacts exothermically with all bases, both organic (for example, the amines) and inorganic.
Air and Water ReactionsSlightly soluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (93.4%)
安全と保護具
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
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: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces 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.
Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
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
- TSCA listed
- rtecs
- AJ2230000
- ridadr
- UN 3345 6.1/ PGIII
- 毒性
- LD50 orally in Rabbit: 1500 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hs_code
- 29189090
- risk_code
- 22-36/37/38
- 化審法
- (9)-1261
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralEye 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
Cellular LocationsCytoplasm
Metabolite PathwaysRosiglitazone Metabolism Pathway
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationAcetic acid, 2-phenoxy-: ACTIVE
応用分野
解説C8H8O3(152.15)．C6H5OCH2COOH．フェノキシ酢酸は，フェノールのアルカリ水溶液にクロロ酢酸を作用させると得られる．融点98 ℃，沸点285 ℃．K 7.56×10－4(25 ℃)．エタノール，エーテル，酢酸，ベンゼンに可溶，水に難溶．殺菌剤，医薬品，染料，農薬，そのほかの合成原料として用いられる．森北出版「化学辞典（第2版）
天然物の起源Reported found in cocoa beans
使用Phenoxyacetic acid is a flavoring ingredient.Its photodegradation using titanium dioxide as photocatalyst has been studied. Selective separation of penicillin V from phenoxyacetic acid using liquid membranes consisting of 1,2-dichloroethane and Amberlite LA-2 as carrier has been studied.
一般的な説明Light tan powder or white solid.
調製方法
純化方法Crystallise the acid from water or aqueous EtOH. [Beilstein 6 IV 634.]
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: Phenoxyacetic acid is a monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has a role as a human xenobiotic metabolite, an Aspergillus metabolite, a plant growth retardant and an allergen. It is a monocarboxylic acid and an aromatic ether. It is functionally related to a glycolic acid. It is a conjugate acid of a phenoxyacetate.
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