5-클로로-1,3-디메틸-1H-피라졸-4-카르복실산

5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

HCID 2779652CAS 27006-82-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1nn(C)c(Cl)c1C(=O)O
InChIKey: RRWQERXMLIEDKJ-UHFFFAOYSA-N
분자식: C6H7ClN2O2
평균 분자량: 174.58 g/mol
단동위원소 질량: 174.01960514

이름 및 식별자

우선 이름: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
IUPAC: 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid
현지명: 5-클로로-1,3-디메틸-1H-피라졸-4-카르복실산
영어명: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
분자식: C6H7ClN2O2
분자량: 174.59

이름 및 동의어

5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid27006-82-2DTXSID80381485RefChem:302173DTXCID00332510619-539-35-chloro-1,3-dimethylpyrazole-4-carboxylic acidMFCD002320435-chloro-1,3-dimethyl-pyrazole-4-carboxylic Acid1H-Pyrazole-4-carboxylic acid, 5-chloro-1,3-dimethyl-4-Carboxy-5-chloro-1,3-dimethyl-1H-pyrazoleAKOS PAO-0130

이름 더 보기

5-클로로-1,3-디메틸-1H-피라졸-4-카르복실산5-chloro-1,3-dimethylpyrazole-4-carboxylicaci5-chloro-1,3-dimethylpyrazole-4-carboxylic acid - [AC78289]

SCHEMBL1335837RARECHEM AL BE 09445-CHLORO-1,3-DIMETHYL-4-PYRAZOLECARBOXYLIC ACIDRRWQERXMLIEDKJ-UHFFFAOYSA-NCBA00682SBB053203AKOS001321111AB05014

데이터베이스 식별자

CAS: 27006-82-2
PubChem CID: 2779652
DTXSID: DTXSID80381485
EC Number: 619-539-3
Nikkaji: J1.639.746F

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 176

물리화학적 성질

녹는점: 195 °C · 195 °C
끓는 점: 316.1 · 316.1±37.0 °C(Predicted)
밀도: 1.47 · 1.47±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.41 · 2.41±0.34(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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.