3,5-디나이트로벤조 산

3,5-Dinitrobenzoic acid

HCID 7433CAS 99-34-3
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기본 정보

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

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 · 6건

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

화학적 성질

White to pale yellow monoclinic prismatic crystal. Soluble in alcohol and glacial acetic acid, slightly soluble in water, ether and carbon disulfide. Can be volatile with water vapor.

안전 및 규제

GHS 분류

GHS Classification · 6건

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 · 3건

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

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 · 2건

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 · 1건

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

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

추가 설명

정의ChEBI: 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 C-nitro compound and a member of benzoic acids.

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