메타-톨루일산

3-Methylbenzoic acid

HCID 7418CAS 99-04-7

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

3-Methylbenzoic acidM-TOLUIC ACID99-04-7m-Toluylic acid3-Toluic acidBenzoic acid, 3-methyl-meta-Toluic acidm-Methylbenzoic acidbeta-Methylbenzoic acidbeta-Bethylbenzoic acidDTXSID10216171UA7K8EEXT
이름 더 보기
메타-톨루익산메타-톨루일산메타-톨루익산m-톨루산3-Methylbenzoicm-toluicm-toluicaciMETA-TOLUATEm-Tlouicacidmeta-toluicacid
NSC-2214DTXCID401617CHEBI:10589RefChem:800396202-723-93-Methyl-Benzoic AcidMFCD000025233-Methylbenzoic acid(Flakes or Chunks or Granular)

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

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

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

화학 및 산업

응용 분야 · 3건

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.

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.

관련 반응

76건

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