4-히드록시-3-니트로벤조산

4-Hydroxy-3-nitrobenzoic acid

HCID 12033CAS 616-82-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QRYSWXFQLFLJTC-UHFFFAOYSA-N
분자식: C7H5NO5
평균 분자량: 183.12 g/mol
단동위원소 질량: 183.01677226

이름 및 식별자

우선 이름: 4-Hydroxy-3-nitrobenzoic acid
IUPAC: 4-hydroxy-3-nitrobenzoic acid
현지명: 4-히드록시-3-니트로벤조산
영어명: 4-Hydroxy-3-nitrobenzoic acid
분자식: C7H5NO5
분자량: 183.12

이름 및 동의어

4-HYDROXY-3-NITROBENZOIC ACID616-82-0Benzoic acid, 4-hydroxy-3-nitro-3-Nitro-4-hydroxybenzoic acid3-Nitro-4-hydrobenzoic acid3,4-Nitrohydroxybenzoic acid8SL84Q8B6CQRYSWXFQLFLJTC-UHFFFAOYSA-DTXSID20210609EINECS 210-494-1NSC 78436NSC-78436

이름 더 보기

4-히드록시-3-니트로벤조산4-하이드록시-3-나이트로벤조산NHBRARECHEM AL BO 11642-NITRO-4-CYANOPHENOLLABOTEST-BB LT00452849Hydroxy-3-nitrobenzoic3-nitro-4-oxidobenzoate4-Hydroxy-3-nitrobenzoicaci

RefChem:992034-hydroxy-3-nitrobenzoateDTXCID00133100Benzoic acid, 4-hydroxy-3-nitro-(8CI)Benzoic acid, 4-hydroxy-3-nitro-(8CI)(9CI)210-494-1InChI=1/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)QRYSWXFQLFLJTC-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 616-82-0
PubChem CID: 12033
DTXSID: DTXSID20210609
ChEBI: CHEBI:203320
UNII: 8SL84Q8B6C
EC Number: 210-494-1
Nikkaji: J95.687B

물성

구조 계산 물성

XLogP: 2
극성 표면적: 103 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 223

물리화학적 성질

녹는점: 183 · 183-186 °C (lit.)
끓는 점: 316.77 °C · 316.77°C (rough estimate)
밀도: 1.6074 · 1.6074 (rough estimate)
굴절률: 1.628 · 1.6280 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 아세토니트릴(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.94 · 3.94±0.10(Predicted)
색상: 회백색
BRN: 2213134 · 2213134
InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey: QRYSWXFQLFLJTC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(O)C([N+]([O-])=O)=C1
NIST: 4 · 4-Hydroxy-3-nitrobenzoic acid(616-82-0)

화학적 성질

yellow to light brown powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

안전 데이터

wgk: 3
tsca: T
HS 번호: 29182990
risk_code: 36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-24/25-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Standard in chymotrypsin assays

일반 설명4-Hydroxy-3-nitrobenzoic acid was coupled to ionic liquid-immobilized o-phenylenediamine to form benzimidazole derivatives.

상·하류 제품 정보

하류 제품

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]

上海策嵘生物科技有限公司[email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

연결된 노트

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