기본 정보
- 표준 SMILES
Cc1cccc(C(=O)O)c1- InChIKey
GPSDUZXPYCFOSQ-UHFFFAOYSA-N- 분자식
- C8H8O2
- 평균 분자량
- 136.15 g/mol
- 단동위원소 질량
- 136.05242949
이름 및 식별자
- 우선 이름
- 3-Methylbenzoic acid
- IUPAC
- 3-methylbenzoic acid
- 현지명
- 메타-톨루일산
- 영어명
- m-Toluic acid
- 분자식
- C8H8O2
- 분자량
- 136.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
99-04-7- PubChem CID
- 7418
- DTXSID
DTXSID1021617- ChEMBL
CHEMBL67450- ChEBI
CHEBI:10589- UNII
- 1UA7K8EEXT
- EC Number
- 202-723-9
- Nikkaji
- J47.804K
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 131
물리화학적 성질
- 녹는점
- 107 · 107-113 °C (lit.)
- 끓는 점
- 263 °C · 263 °C (lit.)
- 밀도
- 1.054 g/mL · 1.054 g/mL at 25 °C (lit.)
- 증기압
- 0.019 Pa · 0.019Pa at 25℃
- 굴절률
- 1.509 · 1.509
- 인화점
- 150 °C · 150 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 알코올과 에테르에 용해됩니다.
- 산도 계수 (pKa)
- 4.27 · 4.27(at 25℃)
- 물리적 상태
- 결정질 고체
- 색상
- 약간 노란색에서 베이지색 노란색
- 냄새
- Floral-honey odor
- 수소이온지수(pH)
- 3.69 · 3.69(1 mM solution);3.15(10 mM solution);2.64(100 mM solution);
- 수용성
- 19 · 19ºC에서 <0.1g/100mL
- 비열
- 1.2 J/ · Cp(crystal): 1.2 J/(g·K), at 25℃
- Merck
- 14 · 14,9535
- BRN
- 970526 · 970526
- Henry's Law Constant
- 6.6 · 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
- 2.37 · 2.37
- NIST
- 3 · 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
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XU1200000
- 독성
- LD50 orally in Rabbit: 7000 mg/kg
- HS 번호
- 29163900
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 22-24/25-36
- 자연 발화 온도
- 500 °C
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요m-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.
용도m-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 설명White to yellowish crystals or mostly yellow flaky solid (with some white flakes). Has a floral-honey odor.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: M-toluic acid is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.
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