3-히드록시-4-니트로벤조산

3-Hydroxy-4-nitrobenzoic acid

HCID 69265CAS 619-14-7

부분 구조 검색 유사 구조 찾기

기본 정보

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

이름 및 식별자

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

이름 및 동의어

3-Hydroxy-4-nitrobenzoic acid619-14-7Benzoic acid, 3-hydroxy-4-nitro-4-Nitro-3-hydroxybenzoic acid3-Carboxy-6-nitrophenolSSB8FKU365EINECS 210-580-9NSC 46823NSC-46823DTXSID20210922RefChem:94171DTXCID50133413

이름 더 보기

3-히드록시-4-니트로벤조산3-하이드록시-4-나이트로벤조산3H 4N BAC7H5NO5RARECHEM AL BE 0673Tafamidis Impurity 14-nitro-3-oxidobenzoate3-Hydroxy-4-nitrobenzoic3-Hydroxyl-4-nitrobenzoic

210-580-9InChI=1/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11XLDLRRGZWIEEHT-UHFFFAOYSA-N3-Hydroxy-4-nitro-benzoic acidMFCD00007110NSC46823UNII-SSB8FKU3653-hydroxy4nitrobenzoic acid

데이터베이스 식별자

CAS: 619-14-7
PubChem CID: 69265
DTXSID: DTXSID20210922
UNII: SSB8FKU365
EC Number: 210-580-9
Nikkaji: J95.686D

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

실험 및 물리화학적 성질

LogP1.98

물리화학적 성질

녹는점: 229 · 229-231 °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: Inert atmosphere,Room Temperature
용해도: 1.08 g/l · 1.08g/l(계산)
물리적 상태: 가루
산도 계수 (pKa): 3.3 · 3.30±0.10(Predicted)
색상: 노란색에서 갈색으로
수용성: 불용성
BRN: 2107564 · 2107564
InChI: InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey: XLDLRRGZWIEEHT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C(O)=C1
NIST: 3 · 3-Hydroxy-4-nitrobenzoic acid(619-14-7)

화학적 성질

yellow to brownish powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (15.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 63 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzoic acid, 3-hydroxy-4-nitro-

Status: Active Update: 27-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26644

Hazard Classes and CategoriesAcute Tox. 4 (15.9%)

안전 데이터

wgk: 3
HS 번호: 29182990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Hydroxy-4-nitrobenzoic acid is a compound that is capable of inhibiting chloroplast development in linseed and oat seedlings. 3-Hydroxy-4-nitrobenzoic acid also exhibits inhibitory effects on Ras proteins, making them potentially useful compounds in treating cancer.