p-아니식애씨드
p-아니식애씨드 · ANISIC ACID · 4-Methoxybenzoic acid · P-ANISIC ACID · 4-ANISIC ACID · P-METHOXYBENZOIC ACID · p-Anisic acid (4-Methoxybenzoic acid) · FEMA 3945
식별자 및 물리적 특성
| CAS No. | 100-09-4 |
|---|---|
| 분자식 | C8H8O3 |
| 평균 분자량 | 152.15 g/mol |
| 단동위원소 질량 | 152.04734412 g/mol |
| SMILES | COc1ccc(C(=O)O)cc1 |
| InChIKey | ZEYHEAKUIGZSGI-UHFFFAOYSA-N |
| PubChem CID | 7478 |
| ChEMBL | CHEMBL21932 |
| ChEBI | CHEBI:40813 |
| EC No. | 202-818-5 |
| DTXSID | DTXSID4059205 |
| 현지명 | p-아니식애씨드 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 136 |
| 물질 분류 | Other Classes -> Benzoic Acid Derivatives |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 화장품 | Masking |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | 1.96 |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to foodFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.53 mg/mL at 37 °Csoluble in boiling water, organic solventsfreely soluble (in ethanol)H2O: 용해성2500부 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 275-280 °C275 °C |
| 녹는점 | 185 °C182-185 °C(lit.) |
| 증기압 | 0.0015 [mmHg]0.001Pa at 25℃ |
| 밀도 | 1.385 |
| 굴절률 | 1.571-1.576 |
| FEMA | 3945 | 4-METHOXYBENZOIC ACID |
| 인화점 | 185 °C |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 4.50(at 25℃) |
| 색상 | 흰색에서 약간 회색-베이지색 |
| pH | 3-4 (0.3g/l, H2O, 20℃) |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 희미한 썩은 냄새 |
| 향취 유형 | 동물 |
| 생물학적 소스 | synthetic |
| 용해도 | 20°C에서 물에 용해됨 0.3g/L. 알코올, 에틸 아세테이트 및 에테르에 용해됩니다. |
| Merck | 14,666 |
| JECFA Number | 883 |
| BRN | 508910 |
| 헨리 상수 | 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(분배 계수) | 1.96 |
| NIST | Benzoic acid, 4-methoxy-(100-09-4) |
| EPA | Benzoic acid, 4-methoxy- (100-09-4) |
화학적 성질
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 | This chemical does not meet GHS hazard criteria for 57% (172 of 302) of all reports.WarningH302 (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. |
|---|---|
| 규제 정보 | 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/24279Benzoic acid, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in AustraliaIMAP assessments - Benzoic acid, 4-methoxy-: Environment tier I assessment |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (38.4%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | BZ4395000 |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg |
| 관세 코드 | 29189090 |
| 위험 문구(R) | 36/37/38-22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36-24/25 |
| 위험 참고 사항 | Irritant |
| 자연 발화 온도 | 185 °C |
| 저장 분류 | 13 - Non Combustible Solids |
용도
개요
P-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.
용도
4-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 설명
4-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 및 합성 방법
제조 방법
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.