3-(Ethylsulfanyl)pyridine-2-carboxylic acid

HCID 79006954

노트 반응

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기본 정보

CAS: 14440-97-2
표준 SMILES: CCSc1cccnc1C(=O)O
InChIKey: RALPFOAVVTWNMR-UHFFFAOYSA-N
분자식: C8H9NO2S
평균 분자량: 183.23 g/mol
단동위원소 질량: 183.0353997

이름 및 식별자

우선 이름: 3-(Ethylsulfanyl)pyridine-2-carboxylic acid
IUPAC: 3-ethylsulfanylpyridine-2-carboxylic acid
영어명: 3-(ETHYLSULFANYL)PYRIDINE-2-CARBOXYLICACID
분자식: C8H9NO2S
분자량: 183.23

이름 및 동의어

14440-97-23-(ethylsulfanyl)pyridine-2-carboxylic acidRefChem:495192815-262-93-(Ethylthio)picolinic acid3-ethylsulfanylpyridine-2-carboxylic acid3-(ETHYLSULFANYL)PYRIDINE-2-CARBOXYLICACIDMFCD206471273-ethylsulfanylpicolinic acidSCHEMBL14676586RALPFOAVVTWNMR-UHFFFAOYSA-NPAA44097

이름 더 보기

1. 3-(ethio)-2-Pyridine formic acid3-(Ethylthio)picolinic acid [14440-97-22-Pyridinecarboxylic acid, 3-(ethylthio)-3-(Ethylsulfanyl)-2-pyridinecarboxylic acid

AKOS0175320123-ethylsulfanylpyridin-2-carboxylic acidSY208277WS-00626CS-0162913EN300-249430W19344F547650

데이터베이스 식별자

CAS: 14440-97-2
PubChem CID: 79006954
EC Number: 815-262-9

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 75.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 114 · 114-116 °C
끓는 점: 338.6 · 338.6±27.0 °C(Predicted)
밀도: 1.3 · 1.30±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 0.91 · 0.91±0.50(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.