2-메틸-4-니트로-2H-피라졸-3-카르복실산

1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid

HCID 592623CAS 92534-69-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1ncc([N+](=O)[O-])c1C(=O)O
InChIKey: ANGMMUPJSXUXGY-UHFFFAOYSA-N
분자식: C5H5N3O4
평균 분자량: 171.11 g/mol
단동위원소 질량: 171.02800564

이름 및 식별자

우선 이름: 1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid
IUPAC: 1-methyl-4-nitropyrazole-5-carboxylic acid
현지명: 2-메틸-4-니트로-2H-피라졸-3-카르복실산
영어명: 2-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid
분자식: C5H5N3O4
분자량: 171.11

이름 및 동의어

1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid92534-69-5DTXSID50343838RefChem:434387DTXCID30294915673-168-12-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid2-methyl-4-nitropyrazole-3-carboxylic acid1-Methyl-4-nitro-5-pyrazolecarboxylic acidMFCD002227382-Methyl-4-nitro-2H-pyrazole-3-carboxylicacid1-methyl-4-nitropyrazole-5-carboxylic acid

이름 더 보기

2-메틸-4-니트로-2H-피라졸-3-카르복실산AKOS B000133TIMTEC-BB SBB000165ART-CHEM-BB B0001331-methyl-4-nitro-1H-pyrazole-5-carboxylate2-Methyl-4-nitro-2H-pyrazol-3-carboxylic acid

1H-Pyrazole-5-carboxylic acid, 1-methyl-4-nitro-2-Methyl-4-nitro-pyrazole-3-carboxylic acidCambridge id 5182765Oprea1_602789CHEMBL394437SCHEMBL3998201ALBB-004723BBL013078

데이터베이스 식별자

CAS: 92534-69-5
PubChem CID: 592623
DTXSID: DTXSID50343838
ChEMBL: CHEMBL394437
EC Number: 673-168-1
Nikkaji: J944.305C

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 101 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 213

물리화학적 성질

녹는점: 160 · 160-161°C
끓는 점: 399 · 399.0±27.0 °C(Predicted)
밀도: 1.72 · 1.72±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 2.1 · 2.10±0.50(Predicted)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.