3-Methyl-4-nitrobenzoic acid
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기본 정보
- CAS
3113-71-1- 표준 SMILES
Cc1cc(C(=O)O)ccc1[N+](=O)[O-]- InChIKey
XDTTUTIFWDAMIX-UHFFFAOYSA-N- 분자식
- C8H7NO4
- 평균 분자량
- 181.15 g/mol
- 단동위원소 질량
- 181.0375077
개요
3-methyl-4-nitrobenzoic acid appears as needles or off white powder. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 3-Methyl-4-nitrobenzoic acid
- IUPAC
- 3-methyl-4-nitrobenzoic acid
- 영어명
- 3-Methyl-4-nitrobenzoic acid
- 분자식
- C8H7NO4
- 분자량
- 181.15
이름 및 동의어
3-Methyl-4-nitrobenzoic acid4-Nitro-m-toluic acidBenzoic acid, 3-methyl-4-nitro-m-Toluic acid, 4-nitro-4-nitro-3-methylbenzoic acidNSC 28455DTXSID1025641UNII-ELP258JXH0EINECS 221-479-4ELP258JXH0NSC-28455DTXCID305641
이름 더 보기
4-Nitro-m-toluylsureMethyl-4-nitrobenzoicRMA-1094,3-NMBAFluralaner-027RARECHEM AL BO 0346-4-nitrobenzoic AcidFluralaner Impurity 48
M-METHYL-P-NITROBENZOIC ACIDMETHYL-4-NITROBENZOIC ACID, 3-RefChem:947703-methyl-4-nitrobenzoateBENZOIC ACID, 3-METHYL-4-NITROXDTTUTIFWDAMIX-UHFFFAOYSA-N3113-71-1MFCD00007168
데이터베이스 식별자
- CAS
3113-71-1- PubChem CID
- 18370
- DTXSID
DTXSID1025641- ChEMBL
CHEMBL1329280- UNII
- ELP258JXH0
- EC Number
- 221-479-4
- Nikkaji
- J208.697B
물성
구조 계산 물성보충 중
- XLogP
- 2.4
- 극성 표면적
- 83.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 223
실험 및 물리화학적 성질
LogP2.42
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point421 to 424 °F (NTP, 1992)
Physical Description3-methyl-4-nitrobenzoic acid appears as needles or off white powder. (NTP, 1992)
물리화학적 성질
- 녹는점
- 216 · 216-218 °C (lit.)
- 끓는 점
- 314.24 °C · 314.24°C (rough estimate)
- 밀도
- 1.4283 · 1.4283 (rough estimate)
- 굴절률
- 1.5468 · 1.5468 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- slightly sol. in Alcohol
- 산도 계수 (pKa)
- 3.49 · 3.49±0.10(Predicted)
- 물리적 상태
- 무정형 분말
- 색상
- 노란색
- 수용성
- 22 · 22&C에서 <0.1g/100mL
- BRN
- 1959154 · 1959154
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (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 82 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile
3-METHYL-4-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 3-methyl-4-nitro-: ACTIVE
응용 분야
개요In organic synthesis, 3-Methyl-4-nitrobenzoic acid (abbreviated as MNBA) is the fine chemical product that adds value is higher; many critical organic products are obtained for raw material can synthesize further with it, as 4-chloro-quinazoline-6-ethyl formate, 2-n-propyl-4-methyl-6-carboxy benzimidazole, 4-methyl-2-ethyl-1H-benzoglyoxaline-6-methyl-formiate, 3,4-dihydro-4-quinazoline is with-6-formic acid, 4-aminophenyl-1,3-dioctyl phthalate, 4-Amino-3-methylbenzoic acid methyl esters, 4-nitrophenyl-1,3-dioctyl phthalate etc. In medicine, it is an essential intermediate in the synthesis of telmisartan (via esterification, reduction, butyrylation, nitration, reduction and cyclization), which is used to treat essential hypertension. Telmisartan is a drug belonging to the group of antagonists of angiotensin II receptors. The active ingredient telmisartan counteracts the effect of angiotensin II, allowing the arteries to relax, thereby reducing blood pressure. As a precursor, pharmaceutical researchers have also synthesized anti-cancer substances and AIDS drugs with MNBA[1].
용도3-Methyl-4-nitrobenzoic Acid is used as a reagent in the synthesis of influenza neuraminidase inhibitors with pyrrolidinobenzoic acid scaffold containing lipophilic side chains.
일반 설명Needles or off white powder.
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