4-클로로-2-메틸-2H-피라졸-3-카르복실산

4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 670823CAS 84547-83-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1ncc(Cl)c1C(=O)O
InChIKey: SOCMTMNWGCJGLA-UHFFFAOYSA-N
분자식: C5H5ClN2O2
평균 분자량: 160.56 g/mol
단동위원소 질량: 160.00395508

이름 및 식별자

우선 이름: 4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 4-chloro-1-methylpyrazole-5-carboxylic acid
현지명: 4-클로로-2-메틸-2H-피라졸-3-카르복실산
영어명: 4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid
분자식: C5H5ClN2O2
분자량: 160.56

이름 및 동의어

4-chloro-1-methyl-1H-pyrazole-5-carboxylic acid84547-83-1DTXSID80350015RefChem:291318DTXCID60301085673-165-54-chloro-2-methylpyrazole-3-carboxylic acid4-Chloro-2-methyl-2H-pyrazole-3-carboxylic acidMFCD004639894-Chloro-2-methyl-pyrazole-3-carboxylic acid4-chloro-1-methylpyrazole-5-carboxylic acid4-CHLORO-2-METHYL-2H-PYRAZOLE-3-CARBOXYLICACID

이름 더 보기

4-클로로-2-메틸-2H-피라졸-3-카르복실산4-chloro-2-methyl-3-pyrazolecarboxylic acid4-Chloro-2-methyl-2H-pyrazol-3-carboxylic acid

SCHEMBL1431321TIMTEC-BB SBB000131AKOS B000148SOCMTMNWGCJGLA-UHFFFAOYSA-NART-CHEM-BB B000148HMS1695P10ALBB-000284SALOR-INT L119539-1EA

데이터베이스 식별자

CAS: 84547-83-1
PubChem CID: 670823
DTXSID: DTXSID80350015
EC Number: 673-165-5

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 218 · 218-219 °C(Solv: acetic acid (64-19-7))
끓는 점: 327 · 327.0±22.0 °C(Predicted)
밀도: 1.56 · 1.56±0.1 g/cm3(Predicted)
산도 계수 (pKa): 1.82 · 1.82±0.37(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.