2-히드록시-4-메틸-3-니트로피리딘

2-Hydroxy-4-methyl-3-nitropyridine

HCID 345370CAS 21901-18-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc[nH]c(=O)c1[N+](=O)[O-]
InChIKey: HZCWTTHQRMHIIE-UHFFFAOYSA-N
분자식: C6H6N2O3
평균 분자량: 154.12 g/mol
단동위원소 질량: 154.03784205

이름 및 식별자

우선 이름: 2-Hydroxy-4-methyl-3-nitropyridine
IUPAC: 4-methyl-3-nitro-1H-pyridin-2-one
현지명: 2-히드록시-4-메틸-3-니트로피리딘
영어명: 2-Hydroxy-4-methyl-3-nitropyridine
분자식: C6H6N2O3
분자량: 154.12

이름 및 동의어

2-Hydroxy-4-methyl-3-nitropyridineDTXSID30323077RefChem:473210DTXCID30274196626-893-221901-18-84-methyl-3-nitropyridin-2-ol4-methyl-3-nitro-1H-pyridin-2-one2-Hydroxy-3-nitro-4-picoline4-methyl-3-nitropyridin-2(1h)-one4-Methyl-3-nitro-2-pyridone4-methyl-3-nitro-1,2-dihydropyridin-2-one

이름 더 보기

2-히드록시-4-메틸-3-니트로피리딘-3-nitropyridineHydroxymethylnitropyridine2-HYDROXY-4-METHYLNITROPYRIDINE4-Methyl-3-Nitro-2(1H)-Pyridinone-Hydroxy-4-methyl-3-nitropyridine

MFCD000106894-Methyl-3-nitro-2-pyridinone4-Methyl-3-nitro-2-pyridinol2-Hydroxy-3-nitro-4-methylpyridineMFCD00955770CS-W008349SY0211942-Hydroxy-4-methyl-3-nitropyridine, 98%

데이터베이스 식별자

CAS: 21901-18-8
PubChem CID: 345370
DTXSID: DTXSID30323077
EC Number: 626-893-2
Nikkaji: J1.577.681A

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 74.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 272

물리화학적 성질

녹는점: 229 · 229-232 °C(lit.)
끓는 점: 277.46 °C · 277.46°C (rough estimate)
밀도: 1.4564 · 1.4564 (rough estimate)
굴절률: 1.51 · 1.5100 (estimate)
저장 조건: Store at room temperature
용해도: soluble in Dimethylformamide
산도 계수 (pKa): 8.4 · 8.40±0.10(Predicted)
물리적 상태: 결정질 고체
색상: 옅은 노랑
BRN: 139125 · 139125
InChI: InChI=1S/C6H6N2O3/c1-4-2-3-7-6(9)5(4)8(10)11/h2-3H,1H3,(H,7,9)
InChIKey: HZCWTTHQRMHIIE-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC(C)=C1[N+]([O-])=O

화학적 성질

yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.