5-메톡시살릴리산
2-히드록시-5-메톡시벤조산 · 5-메톡시살릴리산 · 2-HYDROXY-5-METHOXYBENZOIC ACID · 5-MeOSA · RARECHEM AL BO 0993 · acid5-methoxysalicylic · LABOTEST-BB LT00847979 · 6-HYDROXY-3-ANISIC ACID
식별자 및 물리적 특성
| CAS No. | 2612-02-4 |
|---|---|
| 분자식 | C8H8O4 |
| 평균 분자량 | 168.15 g/mol |
| 단동위원소 질량 | 168.04225874 g/mol |
| SMILES | COc1ccc(O)c(C(=O)O)c1 |
| InChIKey | IZZIWIAOVZOBLF-UHFFFAOYSA-N |
| PubChem CID | 75787 |
| ChEMBL | CHEMBL452949 |
| ChEBI | CHEBI:89830 |
| EC No. | 220-037-8 |
| DTXSID | DTXSID0062551 |
| 현지명 | 5-메톡시살릴리산 |
화학 및 물리적 성질
| XLogP | 2.5 |
|---|---|
| 극성 표면적 | 66.8 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 168 |
| 용해도 | 9 mg/mLDMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 녹는점 | 142 - 146 °C141-143 °C(lit.) |
| Physical Description | Solid |
| 끓는 점 | 217.07°C (rough estimate) |
| 밀도 | 1.1816 (rough estimate) |
| 굴절률 | 1.4611 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 미세 결정성 분말 |
| pKa(산도 계수) | 3.01±0.10(Predicted) |
| 색상 | 베이지색 |
| 용해도 | 1.7g/L(10℃) |
| BRN | 2209647 |
| InChI | 1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | IZZIWIAOVZOBLF-UHFFFAOYSA-N |
| SMILES | COc1ccc(O)c(c1)C(O)=O |
| LogP(분배 계수) | 2.100 (est) |
| EPA | Benzoic acid, 2-hydroxy-5-methoxy- (2612-02-4) |
화학적 성질
beige fine crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Benzoic acid, 2-hydroxy-5-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29189900 |
| 위험 문구(R) | 36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-36 |
| 기존화학 물질 | KE-20619 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
5-Methoxysalicylic acid is a chemical compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.A mixture of 5-methoxysalicylic acid and spermine can be used as a matrix for oligonucleotides analysis in MALDI mass spectrometry.It is an isomer of vanillic acid.2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).
용도
5-Methoxysalicylic acid was used to evaluate MALDI matrix/solvent combinations for intact spore mass spectrometry of Fusarium species.
일반 설명
2-Hydroxy-5-methoxybenzoic acid is matrix additive which enhances the electrical conductivity of the matrix crystal during matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS).