4-히드록시-3-니트로벤즈알데히드

4-Hydroxy-3-nitrobenzaldehyde

HCID 18169CAS 3011-34-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
분자식: C7H5NO4
평균 분자량: 167.12 g/mol
단동위원소 질량: 167.02185764

이름 및 식별자

우선 이름: 4-Hydroxy-3-nitrobenzaldehyde
IUPAC: 4-hydroxy-3-nitrobenzaldehyde
현지명: 4-히드록시-3-니트로벤즈알데히드
영어명: 4-Hydroxy-3-nitrobenzaldehyde
분자식: C7H5NO4
분자량: 167.12

이름 및 동의어

4-Hydroxy-3-nitrobenzaldehyde3011-34-5DTXSID80184195RefChem:99201DTXCID90106686221-141-64-FORMYL-2-NITROPHENOLBenzaldehyde, 4-hydroxy-3-nitro-MFCD000071174-hydroxy-3-nitro-benzaldehydeNSC 138267CHEMBL378361

이름 더 보기

4-히드록시-3-니트로벤즈알데히드3-NITRO-4-HYDROXYBENZALDEHYDE4-Formyl-3-nitrophenolAKOS B028742TIMTEC-BB SBB0086314-Hydroxy-3-nitrobenzaL4-formyl-2-nitrophenolate4-HYDROXY-3-NITROBENZALDEHY4-Hydroxy-3-nitrobenzaldeyde

4-Hydroxy-3-nitrobenzaldehyde, 97%BBL023246STK397481AKOS000120628PS-6187PD182199H0924Z57313904

데이터베이스 식별자

CAS: 3011-34-5
PubChem CID: 18169
DTXSID: DTXSID80184195
ChEMBL: CHEMBL378361
EC Number: 221-141-6
Nikkaji: J178C

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 188

물리화학적 성질

녹는점: 140 · 140-142 °C (lit.)
끓는 점: 295.67 °C · 295.67°C (rough estimate)
밀도: 1.5216 · 1.5216 (rough estimate)
굴절률: 1.628 · 1.6280 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 가루
산도 계수 (pKa): 4.99 · 4.99±0.14(Predicted)
색상: 연노랑
BRN: 2047884 · 2047884
Henry's Law Constant: 9.4 · 9.4×100 mol/(m3Pa) at 25℃, Schwarzenbach et al. (1988)
InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C([N+]([O-])=O)=C1
NIST: 4 · 4-Hydroxy-3-nitrobenzaldehyde(3011-34-5)

화학적 성질

yellow-brown to 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. 2A (100%)；STOT SE 3 (97.9%)

안전 데이터

wgk: 3
HS 번호: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
위험 등급: IRRITANT, AIR SENSITIVE
F 고인화성물질: 10
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Hydroxy-3-nitrobenzaldehyde is an Intermediate used in synthesis of novel amodiaquine analogs as potential antimalarial and antifilarial compounds.

일반 설명4-Hydroxy-3-nitrobenzaldehyde reacts with 3-bromo-benzohydrazide in methanol to yield (E)-3-bromo-N′-(4-hydroxy-3-nitrobenzylidene)benzohydrazide.