5-클로로-1-메틸-1H-피라졸-4-카르복실산

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

HCID 2735774

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 54367-66-7
표준 SMILES: Cn1ncc(C(=O)O)c1Cl
InChIKey: SDYOVMHXYNKROV-UHFFFAOYSA-N
분자식: C5H5ClN2O2
평균 분자량: 160.56 g/mol
단동위원소 질량: 160.00395508

이름 및 식별자

우선 이름: 5-Chloro-1-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 5-chloro-1-methylpyrazole-4-carboxylic acid
현지명: 5-클로로-1-메틸-1H-피라졸-4-카르복실산
영어명: 5-CHLORO-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
분자식: C5H5ClN2O2
분자량: 160.56

이름 및 동의어

5-Chloro-1-methyl-1H-pyrazole-4-carboxylic acid54367-66-7DTXSID80370935RefChem:302218DTXCID00321969672-810-85-chloro-1-methylpyrazole-4-carboxylic acidMFCD020896945-chloro-1-methyl-pyrazole-4-carboxylic Acid1H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-SCHEMBL966692CHEMBL2287212

이름 더 보기

5-클로로-1-메틸-1H-피라졸-4-카르복실산BUTTPARK 46\18-714-Carboxy-5-chloro-1-methyl-1H-pyrazole5-chloro-1-methyl-4-pyrazolecarboxylic acid5-Chloro-1-methyl-1H-pyrazole-4-carboxylicacid94%5-chloro-1-methyl-pyrazole-4-carboxylic acid - [C24174]

SDYOVMHXYNKROV-UHFFFAOYSA-NSBB053204AKOS006228033SB12159AC-28851BP-10532PS-10942SY040218

데이터베이스 식별자

CAS: 54367-66-7
PubChem CID: 2735774
DTXSID: DTXSID80370935
ChEMBL: CHEMBL2287212
EC Number: 672-810-8
Nikkaji: J1.632.297K

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: 197 · 197-198
끓는 점: 315.8 · 315.8±22.0 °C(Predicted)
밀도: 1.56 · 1.56±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 2.7 · 2.70±0.41(Predicted)
물리적 상태: 결정질 고체
색상: 오프 화이트

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.