3-니트로-4,5-디히드록시벤즈알데히드

3,4-Dihydroxy-5-nitrobenzaldehyde

HCID 5748957

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 116313-85-0
표준 SMILES: O=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
분자식: C7H5NO5
평균 분자량: 183.12 g/mol
단동위원소 질량: 183.01677226

개요

structure in first source

이름 및 식별자

우선 이름: 3,4-Dihydroxy-5-nitrobenzaldehyde
IUPAC: 3,4-dihydroxy-5-nitrobenzaldehyde
현지명: 3-니트로-4,5-디히드록시벤즈알데히드
영어명: 3-Nitro-4,5-dihydroxybenzaldehyde
분자식: C7H5NO5
분자량: 183.12

이름 및 동의어

3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-0Benzaldehyde, 3,4-dihydroxy-5-nitro-34J6743XV2DTXSID60151345DHNB compoundRefChem:486225DTXCID9073836441-810-8601-421-83,4-Dihydroxy-5-nitrobenzaldehdyeEntacapone EP Impurity C

이름 더 보기

3-니트로-4,5-디히드록시벤즈알데히드3,4-Dihydroxy-5-Nitro Benzyaldehyde3,4-Dihydroxy-5-Nitrobenzaldeh4-Dihydroxy-5-nitrobenzaldehyde3,4-Dihydro-5-nitrobenzaldehyde3,4-dihydroxy-5-nitro-benzaldehyd5-NITRO-3,4-DIHYDROXYBENZALDEHYDE

3-NITRO-4,5-DIHYDROXYBENZALDEHYDE3,4-Dihydroxy-5-nitro-benzaldehydeMFCD00871897CHEMBL12443,4-dihydroxy5-nitrobenzaldehyde3,4-DIHYDROXY-5-NITROBENZALDEHYDE (RAT)3,4-dihydroxy-5-nitrobenz-aldehyde3,4-dihydroxy-5-nitro benzaldehyde

데이터베이스 식별자

CAS: 116313-85-0
PubChem CID: 5748957
DTXSID: DTXSID60151345
ChEMBL: CHEMBL1244
UNII: 34J6743XV2
EC Number: 441-810-8、601-421-8
Nikkaji: J472.275B

물성

구조 계산 물성

XLogP: 1.1
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: 213

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 147 °C · 147 °C
끓는 점: 310.9 · 310.9±42.0 °C(Predicted)
밀도: 1.667 · 1.667±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 에 용해됨DMSO
물리적 상태: 고체
산도 계수 (pKa): 4.78 · 4.78±0.38(Predicted)
색상: 진한 노란색
InChI: InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
SMILES: C(=O)C1=CC([N+]([O-])=O)=C(O)C(O)=C1

화학적 성질

Dark Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory InformationStatus: Active Update: 09-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20520

Hazard Classes and Categories · 4건

Acute Tox. 4 (100%)

Acute Tox. 4 (71.4%)

Acute toxicity - category 4

Acute Tox. 4 *

안전 데이터

rtecs: CU5665000
독성: mouse,LDLo,oral,312mg/kg (312mg/kg),Helvetica Chimica Acta. Vol. 72, Pg. 952, 1989.
HS 번호: 2912.49.2600
risk_code: 25-36-43
hazard_code: T
safety_code: 26-36/37-45