기본 정보
- CAS
609-99-4- 표준 SMILES
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O- InChIKey
LWFUFLREGJMOIZ-UHFFFAOYSA-N- 분자식
- C7H4N2O7
- 평균 분자량
- 228.12 g/mol
- 단동위원소 질량
- 228.00185047
개요
3,5-dinitrosalicylic acid is a monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has a role as a hapten. It is a monohydroxybenzoic acid and a C-nitro compound. It is functionally related to a salicylic acid.
이름 및 식별자
- 우선 이름
- 3,5-Dinitrosalicylic acid
- IUPAC
- 2-hydroxy-3,5-dinitrobenzoic acid
- 현지명
- 3,5-디니트로살리신 산
- 영어명
- 3,5-Dinitrosalicylic acid
- 분자식
- C7H4N2O7
- 분자량
- 228.12
이름 및 동의어
3,5-DINITROSALICYLIC ACID609-99-42-Hydroxy-3,5-dinitrobenzoic acid3,5-Dinitro-2-hydroxybenzoic acidBenzoic acid, 2-hydroxy-3,5-dinitro-3,5-Dinitrosalicylate2ACT5NW8HUCHEBI:53648NSC-181DTXSID9060576RefChem:91630DTXCID0042909
이름 더 보기
3,5-다이나이트로살리실산3,5-디니트로살리신산3,5-다이나이트로살리실산(3,5-DINITROSALICYLICACID)3,5-dinitrosalicylicNSC 181RARECHEM AL BE 01713,5-Dinitro salicyliDinitro salicylic acLABOTEST-BB LT000601635-Dinitrosalicylic acid3,5-Dinitrosalicyls?ure
210-204-3Salicylic acid, 3,5-dinitro-3,5-Dinitro salicylic acido-DNCPo-dinitrocarboxylphenolMFCD000071043,5-dinitro-2-salicylic acidA1BNY
데이터베이스 식별자
- CAS
609-99-4- PubChem CID
- 11873
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 149 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 320
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
SpringerMaterials PropertiesDiffusion
LogP1.71
Vapor Pressure0.00000002 [mmHg]
Physical DescriptionLight yellow solid; [Sigma-Aldrich MSDS]
Ionization Efficiency
Negative
1.22
10.5
Agilent XCT
Electrospray ionization
ammonia (10nM)
물리화학적 성질
- 녹는점
- 168 · 168-172 °C (lit.)
- 끓는 점
- 369.91 °C · 369.91°C (rough estimate)
- 밀도
- 1.7914 · 1.7914 (rough estimate)
- 굴절률
- 1.53 · 1.5300 (estimate)
- 저장 조건
- room temp
- 용해도
- 2 O: · H2O: 용해성50mg/mL
- 산도 계수 (pKa)
- 1.57 · 1.57±0.10(Predicted)
- 물리적 상태
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 10.6% (7 of 66) of reports.
Danger
H302 (81.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 66 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2-hydroxy-3,5-dinitro-
REACH registered substance: 3,5-dinitrosalicylic acid (EC: 210-204-3)
2-Hydroxy-3,5-dinitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes somnolence and muscle contraction or spasticity in oral lethal-dose studies of mice and rats; Causes liver changes and weight loss in 30-day intermittent oral studies of rats; [RTECS] An irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Salicylic acid.
DOT Hazard Classification
3,5-Dinitrosalicylic acid (lead salt) (dry)
Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)
Hazard Classes and CategoriesAcute Tox. 4 (81.8%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VO2965000
- ridadr
- 2811
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 2-hydroxy-3,5-dinitro-: ACTIVE
응용 분야
용도3,5-Dinitrosalicylic acid is a salicylic acid derivative used in colorimeteric determination of reducing sugars.
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상류 원료
하류 제품
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