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4-메톡시페닐초산

4-Methoxyphenylacetic Acid

HCID 7690
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
104-01-8
표준 SMILES
COc1ccc(CC(=O)O)cc1
InChIKey
NRPFNQUDKRYCNX-UHFFFAOYSA-N
분자식
C9H10O3
평균 분자량
166.17 g/mol
단동위원소 질량
166.06299418

개요

4-methoxyphenylacetic acid appears as pale yellow or off white colored flakes. Severely irritates skin and eyes. May be toxic by ingestion.

이름 및 식별자

우선 이름
4-Methoxyphenylacetic Acid
IUPAC
2-(4-methoxyphenyl)acetic acid
현지명
4-메톡시페닐초산
영어명
4-Methoxyphenylacetic acid
분자식
C9H10O3
분자량
166.17

이름 및 동의어

4-Methoxyphenylacetic acid104-01-82-(4-methoxyphenyl)acetic acidHomoanisic acidBenzeneacetic acid, 4-methoxy-p-Methoxyphenylacetic acid(4-Methoxyphenyl)acetic acid4-Methoxybenzeneacetic acid2-(p-Anisyl)acetic acid(p-Methoxyphenyl)acetic acidp-Anisylacetic acidHomoanisate
이름 더 보기
4-메톡시페닐아세트산4-메톡시페닐초산4-메톡시페닐아세트산4MPAAASISCHEM D13364RARECHEM AL BO 01334-Methoxyphenylacetip-Methioxy-toluicacid4-Methoxyphenylacetic
NSC 27799EINECS 203-166-4Acetic acid, (p-methoxyphenyl)-4-methoxyphenylacetatep-Methoxy-alpha-toluic acidAJP2V8U5K6Homo-p-anisic acidAcetic acid, p-methoxyphenyl-

데이터베이스 식별자

CAS
104-01-8
PubChem CID
7690
DTXSID
DTXSID1059288
ChEMBL
CHEMBL1760597
ChEBI
CHEBI:55501
UNII
AJP2V8U5K6
EC Number
203-166-4
Nikkaji
J10.116H

물성

구조 계산 물성보충 중

XLogP
1.4
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
12
형식 전하
0
복잡도
148

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift
LogP · 2건

1.42

1.48

Solubility18 mg/mL
Boiling Point138.00 to 140.00 °C. @ 3.00 mm Hg
Melting Point87 °C
Physical Description · 2건

4-methoxyphenylacetic acid appears as pale yellow or off white colored flakes. Severely irritates skin and eyes. May be toxic by ingestion.

Solid

Collision Cross Section · 2건

122.84 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

137.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점
84 · 84-86 °C(lit.)
끓는 점
140 °C3 · 140 °C3 mm Hg(lit.)
밀도
1.1708 · 1.1708 (rough estimate)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (> 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.

유해성 정보

Regulatory Information · 3건

Chemical: Benzeneacetic acid, 4-methoxy-

Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18981

4-Methoxphenylacetic Acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzeneacetic acid, 4-methoxy-: Human health tier I assessment
DOT LabelCorrosive
Fire HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile · 1건

Carboxylic 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 water; those 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 reactions; like other acids, they often catalyze (increase the rate of) chemical reactions.

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, 4-methoxy-: ACTIVE

응용 분야

용도4-Methoxyphenylacetic Acid is a compound that was found from microbial phenolic metabolites in human feces after the consumption of gin, red wine and dealcholized red wine.

일반 설명Pale yellow or off white colored flakes. Severely irritates skin and eyes. May be toxic by ingestion.

상·하류 제품 정보

상류 원료

4'-메톡시아세토페논Piperazine hexahydrateBenzyl (4-methoxyphenyl)acetatetert-butyl 2-(4-methoxyphenyl)acetate

하류 제품

2-Chloro-5-(4-methoxyphenyl)pyrimidine4-Methoxyphenylacetyl chloride3-클로로-4-메톡시페닐아세트산N-에틸-p-메톡시-알파-메틸페네틸아민4-Methoxyphenethyl bromide2-P-아니실-1,3-인단디온

관련 반응

1,382건
반응 기록 만들기
HRID 6727 반응식
HRID 6727반응물로uspto-grants-2006_08
HRID 91467 반응식
HRID 91467반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 94876 반응식
HRID 94876반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 95181 반응식
HRID 95181반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 101882 반응식
HRID 101882반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 104320 반응식
HRID 104320반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 136341 반응식
HRID 136341반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 150254 반응식
HRID 150254반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
증기압
0.071 Pa · 0.071Pa at 25℃
굴절률
1.5101 · 1.5101 (estimate)
인화점
193 °C · 193°C
저장 조건
30 °C · Store below +30°C.
용해도
6 g/L · 6g/L
물리적 상태
결정성 분말 및 덩어리
산도 계수 (pKa)
1 · pK1:4.358 (25°C)
색상
흰색에서 밝은 노란색
수용성
6 g/L · 6g/L(20℃)
BRN
1101737 · 1101737
InChI
1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
NRPFNQUDKRYCNX-UHFFFAOYSA-N
SMILES
COc1ccc(CC(O)=O)cc1
LogP
1.295 at · 1.295 at 25℃
NIST
4 · Benzeneacetic acid, 4-methoxy-(104-01-8)
EPA
4 · Benzeneacetic acid, 4-methoxy- (104-01-8)

화학적 성질

white to light yellow crystalline powder and

Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)

안전 및 보호

Fire FightingExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
First AidExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Nonfire Spill ResponseExcerpt 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)]:

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
AI8960000
HS 번호
29189090
risk_code
22-36/37/38-20/21/22
hazard_code
Xn,Xi
safety_code
26-36
기존화학 물질
KE-23358
위험 참고 사항
Irritant
Hazard Classifications
Eye Dam. 1
스토리지 클래스
11 - Combustible Solids
(4-메톡시-3-니트로페닐)아세트산
Ethyl 4-methoxyphenylacetate
Methyl 4-methoxyphenylacetate
(3-IODO-4-메톡시페닐)아세트산
5-아세토닐-2-메톡시벤젠설포닐클로라이드

추가 설명

정의ChEBI: A monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds.