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p-아니식애씨드

4-Methoxybenzoic Acid

HCID 7478
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
100-09-4
표준 SMILES
COc1ccc(C(=O)O)cc1
InChIKey
ZEYHEAKUIGZSGI-UHFFFAOYSA-N
분자식
C8H8O3
평균 분자량
152.15 g/mol
단동위원소 질량
152.04734412

개요

4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.

이름 및 식별자

우선 이름
4-Methoxybenzoic Acid
IUPAC
4-methoxybenzoic acid
현지명
p-아니식애씨드
영어명
4-Methoxybenzoic acid
분자식
C8H8O3
분자량
152.15

이름 및 동의어

4-METHOXYBENZOIC ACIDp-Anisic acid100-09-4p-Methoxybenzoic acidDraconic acidBenzoic acid, 4-methoxy-4-Anisic acidANISIC ACID, PARApara-anisic acid4SB6Y7DMM3NSC-32742DTXSID4059205
이름 더 보기
p-아니식애씨드p-Anisic acid (4-Methoxybenzoic acid)FEMA 3945Anisic4-Methoxybenzoic
FEMA NO. 3945CHEBI:40813RefChem:44617DTXCID0032445202-818-5ANISIC ACID1335-08-6MFCD00002542

데이터베이스 식별자

CAS
100-09-4、1335-08-6
PubChem CID
7478
DTXSID
DTXSID4059205
ChEMBL
CHEMBL21932
ChEBI
CHEBI:40813
UNII
4SB6Y7DMM3
EC Number
202-818-5、215-618-8
Nikkaji
J3.229H

물성

구조 계산 물성보충 중

XLogP
2
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
11
형식 전하
0
복잡도
136

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsMasking
SpringerMaterials PropertiesBoiling point
LogP1.96
Food Additives · 2건

FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances
Solubility · 3건

0.53 mg/mL at 37 °C

soluble in boiling water, organic solvents

freely soluble (in ethanol)

Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point275-280 °C
Melting Point185 °C
Vapor Pressure0.0015 [mmHg]

물리화학적 성질

녹는점
182 · 182-185 °C(lit.)
끓는 점
275 °C · 275 °C
밀도
1.385 · 1.385
증기압
0.001 Pa · 0.001Pa at 25℃
굴절률
1.571 · 1.571-1.576
FEMA
3945 · 3945 | 4-METHOXYBENZOIC ACID
인화점
185 °C · 185 °C
저장 조건
30 °C · Store below +30°C.
용해도
2 O: · H2O: 용해성2500부
물리적 상태
가루
산도 계수 (pKa)
4.5 · 4.50(at 25℃)
색상
흰색에서 약간 회색-베이지색
수소이온지수(pH)
3 · 3-4 (0.3g/l, H2O, 20℃)
냄새
10 % · 디프로필렌 글리콜 중 10.00%. 희미한 썩은 냄새
냄새 유형
동물
생물학적 소스
synthetic
수용성
20 °C에서 · 20°C에서 물에 용해됨 0.3g/L. 알코올, 에틸 아세테이트 및 에테르에 용해됩니다.
Merck
14 · 14,666
JECFA Number
883 · 883
BRN
508910 · 508910
Henry's Law Constant
1.8 · 1.8×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
안정성
안정적인. 강한 산화제와 호환되지 않습니다.
주요 응용
음식 및 음료제약
화장품 원료 기능
향기
InChI
1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
ZEYHEAKUIGZSGI-UHFFFAOYSA-N
SMILES
COc1ccc(cc1)C(O)=O
LogP
1.96 · 1.96
NIST
4 · Benzoic acid, 4-methoxy-(100-09-4)
EPA
4 · Benzoic acid, 4-methoxy- (100-09-4)
화학적 성질 · 1건

It appears as a colorless needle crystal at room temperature. It is soluble in ethanol, ether, and chloroform, and only slightly soluble in hot water. It remains insoluble in cold water. It is used as an intermediate for aniracetam, as well as a preservative and fragrance.

안전 및 규제

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

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 57% (172 of 302) of all reports.

Warning

H302 (38.4%): 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 302 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 5건

Chemical: Benzoic acid, 4-methoxy-

Chemical: Benzoic acid, methoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 28-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24279

Benzoic acid, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2건

Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

IMAP assessments - Benzoic acid, 4-methoxy-: Environment tier I assessment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (38.4%)

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
BZ4395000
독성
LD50 orally in Rabbit: > 5000 mg/kg
HS 번호
29189090
risk_code
36/37/38-22
hazard_code
Xi,Xn
safety_code
26-36-24/25
위험 참고 사항
Irritant
자연 발화 온도
185 °C
스토리지 클래스
13 - Non Combustible Solids

화학 및 산업

용도 및 제조

UsesUsed as flavoring agent or adjuvant; [FDA]
Household ProductsInformation on 14 consumer products that contain p-Anisic acid in the following categories is provided:
Use Classification · 6건

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

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 4-methoxy-: ACTIVE
응용 분야 · 3건

개요P-Anisic acid, also known as 4-Methoxybenzoic acid or draconic acid, is an organic acid that has a sweet flavor. It is one of the isomers of anisic acid, including m-anisic acid and o-anisic acid. The term "anisic acid" often refers to this form specifically. P-anisic acid is produced through the oxidation of p-cresyl-methyl ether.

용도4-Methoxybenzoic acid (p-Anisic acid) is used in oxidation and reduction of cytochrome c in solution through different self-assembled monolayers on gold electrodes using cyclic voltammetry. p-Anisic acid has antiseptic properties. It is also used as an intermediate in the preparation of more complex organic compounds.

일반 설명4-Methoxybenzoic acid is the sole source of carbon and energy for growth in the cultures of Nocardia sp. DSM 1069. It is effective in clearing congestion in the lungs and the respiratory tracts in conditions like asthma or bronchitis.

제조 방법 · 1건

To obtain 4-Methoxybenzoic acid, the mole ratio of cobalt and manganese is modified and p-methoxy toluene is reacted with oxygen or an oxygen-containing gas in the presence of acetic acid. The following is the experimental procedure:1. Using n-hexyl bromide, tri (n-hexyl) amine, para-methoxy toluene with cobalt chloride hexahydrate in about 9h;2. By a catalytic oxidation process using p-methoxy toluene and propionic acid over a catalyst comprising of CoBr2.6H2O and MnBr2.4H2O with a reaction time of 20h;3. Through changing the mole ratio of cobalt and manganese, using p-methoxy toluene with oxygen or oxygen containing gas in the presence of acetic acid to obtain the product.

상·하류 제품 정보

상류 원료

4-하이드록시벤조 산(에틸알코올염산수산화나트륨디메틸설페이트

하류 제품

지도부딘파라-아니실산에틸에스테르Aniracetam3-아미노-4-메톡시벤즈아닐리드4-메톡시벤조일 클로라이드3-Amino-4-methoxybenzoic acid6-Methoxynicotinic acidMethyl anisate3,5-Dichloro-4-methoxybenzoic acid(R)-4-메톡시만델산2,4-디브로모아니솔에틸 4-에톡시벤조산2,4,6-트리브로모아니졸4-메톡시페닐이소시아네이트4-메톡시-N-2-나프탈레닐-벤즈아미드

추가 설명

정의ChEBI: 4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.

관련 반응

403건
반응 기록 만들기
HRID 10563 반응식
HRID 10563반응물로uspto-grants-2006_08
HRID 16728 반응식
HRID 16728반응물로uspto-grants-2010_06
HRID 51266 반응식
HRID 51266반응물로uspto-grants-2004_03
HRID 66441 반응식
HRID 66441반응물로uspto-grants-1982_08
HRID 95329 반응식
HRID 95329반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 97550 반응식
HRID 97550반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 109489 반응식
HRID 109489반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 118104 반응식
HRID 118104반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
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