3,5-디나이트로벤조 산
3,5-Dinitrobenzoic acid
기본 정보
- CAS
99-34-3- 표준 SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
VYWYYJYRVSBHJQ-UHFFFAOYSA-N- 분자식
- C7H4N2O6
- 평균 분자량
- 212.12 g/mol
- 단동위원소 질량
- 212.00693585
개요
3,5-dinitrobenzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a member of benzoic acids and a C-nitro compound.
이름 및 식별자
- 우선 이름
- 3,5-Dinitrobenzoic acid
- IUPAC
- 3,5-dinitrobenzoic acid
- 현지명
- 3,5-디나이트로벤조 산
- 영어명
- 3,5-Dinitrobenzoic acid
- 분자식
- C7H4N2O6
- 분자량
- 212.12
이름 및 동의어
3,5-DINITROBENZOIC ACID99-34-3Benzoic acid, 3,5-dinitro-DNBADinitrobenzoic acid3-Carboxy-1,5-dinitrobenzene4V3F9Q018PNSC-8732DTXSID7059195CHEBI:73914RefChem:916264-carboxy-2,6-dinitrophenyl
이름 더 보기
3,5-디나이트로벤조산3,5-디나이트로벤조산3,5-디니트로벤조산3,5-DINITROBENZOATEDNBA)3,5-Dinitrobenz3,5-Dinitrobenzoic acid Solution, 100ppm3.5-Dinitr3,5-dinitrobenzoicRARECHEM AL BO 0231TIMTEC-BB SBB0078403,5-DNBAfreeofsulfur
DTXCID5049104202-751-1695-040-4MFCD000072533,5-Dinitro-benzoic acid3,5-DNBA3,5-dinitrobenzenecarboxylic acid3,5-Dinitrobenzoic acid, 99%
데이터베이스 식별자
- CAS
99-34-3- PubChem CID
- 7433
- DTXSID
DTXSID7059195- ChEMBL
CHEMBL118713- ChEBI
CHEBI:73914- UNII
- 4V3F9Q018P
- EC Number
- 202-751-1、695-040-4
- Nikkaji
- J401.383B、J62.022J
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 129 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 271
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
SpringerMaterials PropertiesCrystal structure
LogP1.75
Vapor Pressure0.00000141 [mmHg]
Physical DescriptionSolid; [Merck Index] Light yellow crystalline solid; [Sigma-Aldrich MSDS]
Ionization Efficiency
Negative
0.79
10.5
Agilent XCT
Electrospray ionization
ammonia (10nM)
물리화학적 성질
- 녹는점
- 204 · 204-206 °C (lit.)
- 끓는 점
- 351.93 °C · 351.93°C (rough estimate)
- 밀도
- 1.683 · 1.683
- 굴절률
- 1.53 · 1.5300 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 0.5 g/10mL, · 에탄올: 가용성0.5g/10mL, 투명하고 노란색에서 매우 진한 녹황색
- 물리적 상태
- 고체
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 111 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 3,5-dinitro-
Status: Active Update: 09-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5821
3,5-Dinitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See 3-Nitrobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 4 (99.1%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG9140700
- ridadr
- UN1325
- HS 번호
- 29163900
- risk_code
- 22-36/37/38-68-11
- hazard_code
- Xn,F
- safety_code
- 26-36/37/39-16
- 포장분류
- III
화학 및 산업
용도 및 제조
UsesUsed to identify alcohols and alkyl halides and in chromatographic determination of essential oil constituents; [Merck Index] Used as an intermediate; [ExPub: ECHA REACH Registrations]
General Manufacturing InformationBenzoic acid, 3,5-dinitro-: ACTIVE
응용 분야
용도3,5-Dinitrobenzoic acid, is used as a reagent used in the derivatization of resins and the determination of ampicillin.
일반 설명3,5-Dinitrobenzoic acid forms an adduct with 3,5-dimethylpyridine and the crystal structure of adduct has been studied at room temperature and 80K for both undeuterated and deuterated compounds. It forms 1:1 cocrystal with analgesic drug, ethenzamide and exists in two polymorphic forms.
제조 방법
3,5-Dinitrobenzoic acid is synthesized by nitration of benzoic acid. Sulfuric acid was added to the dry reaction pot, and benzoic acid was added under stirring. Heat to 60°C, add fuming nitric acid dropwise, and complete the dropwise addition below 85°C. React at 80-85°C for 1 h, 100°C for 0.5-1h, and then heat up to 135°C for 2h. Leave overnight. The reaction solution was put into ice water to separate out crystals, filtered, washed with water and then washed with 50% ethanol to obtain 3,5-dinitrobenzoic acid. Yield 70%.
상·하류 제품 정보
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