메타-톨루일산
메타-톨루익산 · 메타-톨루일산 · m-톨루산 · 3-METHYLBENZOIC ACID · 3-Methylbenzoic · m-toluic · m-toluicaci · META-TOLUATE
식별자 및 물리적 특성
| CAS No. | 99-04-7 |
|---|---|
| 분자식 | C8H8O2 |
| 평균 분자량 | 136.15 g/mol |
| 단동위원소 질량 | 136.05242949 g/mol |
| SMILES | Cc1cccc(C(=O)O)c1 |
| InChIKey | GPSDUZXPYCFOSQ-UHFFFAOYSA-N |
| PubChem CID | 7418 |
| ChEMBL | CHEMBL67450 |
| ChEBI | CHEBI:10589 |
| EC No. | 202-723-9 |
| DTXSID | DTXSID1021617 |
| 현지명 | 메타-톨루일산 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 131 |
| 녹는점 | 107-113 °C (lit.) |
| 끓는 점 | 263 °C (lit.) |
| 밀도 | 1.054 g/mL at 25 °C (lit.) |
| 증기압 | 0.019Pa at 25℃ |
| 굴절률 | 1.509 |
| 인화점 | 150 °C |
| 저장 조건 | Store below +30°C. |
| 용해도 | 알코올과 에테르에 용해됩니다. |
| pKa(산도 계수) | 4.27(at 25℃) |
| 물리적 상태 | 결정질 고체 |
| 색상 | 약간 노란색에서 베이지색 노란색 |
| 냄새 | Floral-honey odor |
| pH | 3.69(1 mM solution)3.15(10 mM solution)2.64(100 mM solution) |
| 용해도 | 19ºC에서 <0.1g/100mL |
| 비열 | Cp(crystal): 1.2 J/(g·K), at 25℃ |
| Merck | 14,9535 |
| BRN | 970526 |
| 헨리 상수 | 6.6×100 mol/(m3Pa) at 25℃, Mackay et al. (2006) |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| InChI | 1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) |
| InChIKey | GPSDUZXPYCFOSQ-UHFFFAOYSA-N |
| SMILES | Cc1cccc(c1)C(O)=O |
| LogP(분배 계수) | 2.37 |
| NIST | Benzoic acid, 3-methyl-(99-04-7) |
| EPA | m-Toluic acid (99-04-7) |
화학적 성질
White to yellowish crystals. Ionization constant 5.3 × 105. Slightly soluble in water; soluble in alcohol and ether. Combustible.
안전 및 규제
| 수질 위해 등급(WGK) | 3 |
|---|---|
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XU1200000 |
| 독성 | LD50 orally in Rabbit: 7000 mg/kg |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 22-24/25-36 |
| 자연 발화 온도 | 500 °C |
| 위험 등급 | Eye Irrit. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
m-toluic acid (MTA) , also known as 3-Methylbenzoic acid or m-Toluate, is a benzoic acid derivative having a floral honey odour. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. Benzoic acid occurs naturally in many plants and its name was also derived from a plant source i.e. Gum benzoin. Although it is used as precursor to plasticizers, preservatives such as sodium benzoate, it also has wide application in many pharmaceutical preparations meant for treatment of fungal skin diseases, topical antiseptics, expectorants, analgesics and decongestants. The benzoic acid derivatives are also very useful due to their bacteriostatic and fragrant properties. MTA is used as intermediate in various chemical reactions, MTA is used as a chemical intermediate in manufacturing of insect repellent and plastic stabilizer in the chemical industry. It is also used in the production of various chemicals like 3-carboxybenzaldehyde, 3-benzoylphenylacetic acid, 3-methylbenzophenone, and N,N-diethyl- 3-methylbenzamide etc.. It is a main component of N,N-diethylm-toluamide, commonly known as DEET, which is first insect repellent that can be applied to skin or clothing and provide protection against mosquitoes and other biting insects.
용도
m-Toluic acid is used as a reagent in the preparation of hybrid molecules containing oxadiazole and thiadiazole bearing Schiff base moiety as it has antitumor activities.
일반 설명
White to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor.