1H-피라졸-4-카르복실산,1,3-디메틸-(9CI)

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

HCID 1273304CAS 78703-53-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1nn(C)cc1C(=O)O
InChIKey: YALJPBXSARRWTA-UHFFFAOYSA-N
분자식: C6H8N2O2
평균 분자량: 140.14 g/mol
단동위원소 질량: 140.0585775

이름 및 식별자

우선 이름: 1,3-dimethyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1,3-dimethylpyrazole-4-carboxylic acid
현지명: 1H-피라졸-4-카르복실산,1,3-디메틸-(9CI)
영어명: 1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI)
분자식: C6H8N2O2
분자량: 140.14

이름 및 동의어

1,3-Dimethyl-1H-pyrazole-4-carboxylic acid78703-53-4DTXSID60361548RefChem:414564DTXCID80312597673-843-01,3-dimethylpyrazole-4-carboxylic acidMFCD004640051,3-Dimethyl-1H-pyrazole-4-carboxylicacidSTK292777AKOS0003008521,3-dimethyl-pyrazole-4-carboxylic acid

이름 더 보기

1H-피라졸-4-카르복실산,1,3-디메틸-(9CI)1,3-Dimethyl-1H-pyrazol-4-carboxylic acid1H-Pyrazole-4-carboxylic acid,1,3-dimethyl-1,3-Dimethyl-1H-pyrazole-4-carboxylic acid AldrichCPRPyrazole acid (1,3-dimethyl-1H-pyrazole-4-carboxylic acid)1,3-dimethyl-1H-pyrazole-4-carboxylic acid(SALTDATA: FREE)

BS-132571,3-Dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR1H-Pyrazole-4-carboxylic acid, 1,3-dimethyl-BAS 048793801,3-dimethyl-4-pyrazolecarboxylic acidA9878BB 02373141H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9CI)

데이터베이스 식별자

CAS: 78703-53-4
PubChem CID: 1273304
DTXSID: DTXSID60361548
EC Number: 673-843-0

물성

구조 계산 물성

XLogP: 0.2
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: 149

물리화학적 성질

녹는점: 182 °C · 182 °C
끓는 점: 299.2 · 299.2±20.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3 · 3+-.0.25(Predicted)
색상: 연한 노란색에서 노란색까지
InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10)3-8(2)7-4/h3H,1-2H3,(H,9,10)
InChIKey: YALJPBXSARRWTA-UHFFFAOYSA-N
SMILES: N1(C)C=C(C(O)=O)C(C)=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.