5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid

HCID 698388

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 10199-57-2
표준 SMILES: Cc1cc(C(=O)O)nn1-c1ccccc1
InChIKey: JAUNWUAOFPNAKK-UHFFFAOYSA-N
분자식: C11H10N2O2
평균 분자량: 202.21 g/mol
단동위원소 질량: 202.07422756

이름 및 식별자

우선 이름: 5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
IUPAC: 5-methyl-1-phenylpyrazole-3-carboxylic acid
영어명: 5-METHYL-1-PHENYLPYRAZOLE-3-CARBOXYLIC ACID
분자식: C11H10N2O2
분자량: 202.21

이름 및 동의어

5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid10199-57-2DTXSID80351360RefChem:303962DTXCID10302426674-729-35-methyl-1-phenylpyrazole-3-carboxylic acidMFCD001249101H-Pyrazole-3-carboxylic acid, 5-methyl-1-phenyl-Maybridge4_0029381H-Pyrazole-3-carboxylicacid, 5-methyl-1-phenyl-SCHEMBL1259296

이름 더 보기

5-Methyl-1-phenyl-1H-pyrazol-3-carboxylic acid

CHEMBL3960344JAUNWUAOFPNAKK-UHFFFAOYSA-NHMS1529F12CCG-1656BBL012427EBC-70085SBB045236STK392496

데이터베이스 식별자

CAS: 10199-57-2
PubChem CID: 698388
DTXSID: DTXSID80351360
ChEMBL: CHEMBL3960344
EC Number: 674-729-3
Nikkaji: J2.562.795D

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 239

물리화학적 성질

녹는점: 132 °C · 132°C
끓는 점: 385.4 · 385.4±22.0 °C(Predicted)
밀도: 1.24 · 1.24±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.99 · 3.99±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): 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)

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.