p-아니식애씨드

4-Methoxybenzoic Acid

HCID 7478CAS 100-09-4

기본 정보

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 물성

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

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

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
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

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

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.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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

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