3,5-Dichloroisonicotinic acid

HCID 605763CAS 13958-93-5

기본 정보

표준 SMILES: O=C(O)c1c(Cl)cncc1Cl
InChIKey: BUQPTOSHKHYHHB-UHFFFAOYSA-N
분자식: C6H3Cl2NO2
평균 분자량: 192 g/mol
단동위원소 질량: 190.9540837

이름 및 식별자

우선 이름: 3,5-Dichloroisonicotinic acid
IUPAC: 3,5-dichloropyridine-4-carboxylic acid
영어명: 3,5-DICHLOROISONICOTINIC ACID
분자식: C6H3Cl2NO2
분자량: 192

이름 및 동의어

3,5-Dichloroisonicotinic acid13958-93-5DTXSID20345602RefChem:486761DTXCID70296675626-947-53,5-Dichloropyridine-4-carboxylic acid3,5-dichloro-4-pyridinecarboxylic acid4-Pyridinecarboxylic acid, 3,5-dichloro-MFCD01861975AKOS0052581533,5-dichloro-pyridine-4-carboxylic acid

이름 더 보기

RARECHEM AL BE 0919TIMTEC-BB SBB0036243,5-Dichloroisonicotinicdichloroisonicotinicacid3,5-Dichloroisonicotinicd acid3,5-DichloroisonicotinicAcid>3,5-DICHLOROISONICOTINIC ACID 98+%

AS-10453SY029422SCHEMBL1118723,5-dichloro-isonicotinic acid3,5-Dichloro-4-carboxypyridineBUQPTOSHKHYHHB-UHFFFAOYSA-3,5-Dichloroisonicotinic acid #BBL101345

데이터베이스 식별자

CAS: 13958-93-5
PubChem CID: 605763
DTXSID: DTXSID20345602
EC Number: 626-947-5
Nikkaji: J81.696E

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 155

물리화학적 성질

녹는점: 230 °C · 230 °C (dec.)(lit.)
끓는 점: 383 · 383.0±37.0 °C(Predicted)
밀도: 1.612 · 1.612±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): -1.16 · -1.16±0.25(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C6H3Cl2NO2/c7-3-1-9-2-4(8)5(3)6(10)11/h1-2H,(H,10,11)
InChIKey: BUQPTOSHKHYHHB-UHFFFAOYSA-N
SMILES: OC(=O)c1c(Cl)cncc1Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.