4-Chloro-1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylic acid

HCID 19622801

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1006486-42-5
표준 SMILES: O=C(O)c1nn(CC(F)F)cc1Cl
InChIKey: YOELFGBALFGCCR-UHFFFAOYSA-N
분자식: C6H5ClF2N2O2
평균 분자량: 210.56 g/mol

이름 및 식별자

우선 이름: 4-Chloro-1-(2,2-difluoroethyl)-1H-pyrazole-3-carboxylic acid
IUPAC: 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid
영어명: 4-Chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid
분자식: C6H5ClF2N2O2
분자량: 210.57

이름 및 동의어

4-CHLORO-1-(2,2-DIFLUOROETHYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID1006486-42-54-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylic acidMFCD086965111-(2,2-difluoroethyl)-4-chloropyrazole-3-carboxylic acidSCHEMBL1975432GQB48642SBB036259STL414523AKOS000313931SB85635DB-195391

이름 더 보기

1H-Pyrazole-3-carboxylic acid, 4-chloro-1-(2,2-difluoroethyl)-

CS-0264221ST45255772EN300-92349Z12637381794-chloro-1-(2,2-difluoro-ethyl)-1H-pyrazole-3-carboxylic acid4-CHLORO-1-(2,2-DIFLUOROETHYL)-1H-PYRAZOLE-3-CARBOXYLICACID

데이터베이스 식별자

CAS: 1006486-42-5
PubChem CID: 19622801
EC Number: 173-762-6

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 205

물리화학적 성질

끓는 점: 342.1 · 342.1±42.0 °C(Predicted)
밀도: 1.67 · 1.67±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.63 · 2.63±0.25(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.