CAS 123342-93-8 Pyrithiobac (HCID 91781)

기본 정보

CAS: 123342-93-8
표준 SMILES: COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1
InChIKey: QEGVVEOAVNHRAA-UHFFFAOYSA-N
분자식: C13H11ClN2O4S
평균 분자량: 326.76 g/mol
단동위원소 질량: 326.0128057

이름 및 식별자

우선 이름: Pyrithiobac
IUPAC: 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
영어명: 2-Chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acid
분자식: C13H11ClN2O4S
분자량: 326.76

이름 및 동의어

Pyrithiobac123342-93-8Pyrithiobac [ISO]2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]benzoic acidUNII-3327Q8RB9O3327Q8RB9OPYRITHIOBAC [MI]DTXSID30377032-chloro-6-(4,6-dimethoxypyrimidin-2-ylthio)benzoic acid2-CHLORO-6-((4,6-DIMETHOXY-2-PYRIMIDINYL)THIO)BENZOIC ACIDRefChem:177800DTXCID1017703

이름 더 보기

2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)thio]benzoic acidBenzoic acid, 2-chloro-6-[(4,6-dimethoxy-2-pyrimidinyl)thio]-2-Chloranyl-6-(4,6-Dimethoxypyrimidin-2-Yl)sulfanyl-Benzoic AcidMFCD131949692-Chloro-6-((4,6-dimethoxypyrimidin-2-yl)thio)benzoic acid2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic AcidSCHEMBL117279

데이터베이스 식별자

CAS: 123342-93-8
PubChem CID: 91781
DTXSID: DTXSID3037703
ChEMBL: CHEMBL2251593
UNII: 3327Q8RB9O
EC Number: 802-784-7
Nikkaji: J580.120F

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 107 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 5
무거운 원자 수: 21
형식 전하: 0
복잡도: 351

실험 및 물리화학적 성질

Collision Cross Section166.7 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8032673]

물리화학적 성질

녹는점: 148 · 148-151 ºC
끓는 점: 546.4 · 546.4±60.0 °C(Predicted)
밀도: 1.51 · 1.51
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 1.91 · 1.91±0.36(Predicted)
BRN: 10501383 · 10501383
InChI: 1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKey: QEGVVEOAVNHRAA-UHFFFAOYSA-N
SMILES: COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.