3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 6498679CAS 943863-70-5

기본 정보

표준 SMILES: Cn1nc(-c2ccc(F)cc2)cc1C(=O)O
InChIKey: BHZCZCULAVSPQF-UHFFFAOYSA-N
분자식: C11H9FN2O2
평균 분자량: 220.2 g/mol

이름 및 식별자

우선 이름: 3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid
영어명: 3-(4-Fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
분자식: C11H9FN2O2
분자량: 220.2

이름 및 동의어

943863-70-53-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acidRefChem:493047841-403-95-(4-Fluoro-phenyl)-2-methyl-2H-pyrazole-3-carboxylic acid5-(4-fluorophenyl)-2-methylpyrazole-3-carboxylic acidMFCD081448005-(4-fluorophenyl)-2-methyl-pyrazole-3-carboxylic acidMLS-0111568.0001F1967-01033-(4-Fluorophenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid

이름 더 보기

1H-Pyrazole-5-carboxylic acid, 3-(4-fluorophenyl)-1-methyl-

SCHEMBL1414029CHEMBL1322971BDBM41857cid_64986791-methyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acidSMSSF-0016651TMB86370SBB018159

데이터베이스 식별자

CAS: 943863-70-5
PubChem CID: 6498679
ChEMBL: CHEMBL1322971
EC Number: 841-403-9

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 267

물리화학적 성질

끓는 점: 415.3 · 415.3±35.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.9 · 2.90±0.25(Predicted)
물리적 상태: solid
InChI: 1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKey: BHZCZCULAVSPQF-UHFFFAOYSA-N
SMILES: Cn1nc(cc1C(O)=O)-c2ccc(F)cc2

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
hazard_code: Xi
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사21 곳

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

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