Methyl 2-chloronicotinate

HCID 819931CAS 40134-18-7

기본 정보

표준 SMILES: COC(=O)c1cccnc1Cl
InChIKey: MYGAJZBZLONIBZ-UHFFFAOYSA-N
분자식: C7H6ClNO2
평균 분자량: 171.58 g/mol
단동위원소 질량: 171.00870611

이름 및 식별자

우선 이름: Methyl 2-chloronicotinate
IUPAC: methyl 2-chloropyridine-3-carboxylate
영어명: METHYL 2-CHLORONICOTINATE
분자식: C7H6ClNO2
분자량: 171.58

이름 및 동의어

Methyl 2-chloronicotinate40134-18-73-PYRIDINECARBOXYLIC ACID, 2-CHLORO-, METHYL ESTEREINECS 254-805-9DTXSID80193161RefChem:814323DTXCID90115652254-805-9Methyl 2-chloropyridine-3-carboxylate2-Chloronicotinic Acid Methyl EsterMFCD01318629methyl chloronicotinate

이름 더 보기

METHYL 2-CHLORONICOTMETHYL-2-CHLONICOTINATEMethyl 2-chloronicotiteMehyl 2-ChloronicotinateMethyl2-Chloronicotinate>Methyl 2-chloronicotinate 98%

2-Chloro-nicotinic acid methyl esterMethyl 2-Chloro-3-pyridinecarboxylatemethyl 2-chloropyridin-3-carboxylateCS-W022806PB127392-chloro-pyridine-3-carboxylic acid methyl esterMETHYL2-CHLORONICOTINATE2-Chloro-3-pyridinecarboxylic acid methyl ester

데이터베이스 식별자

CAS: 40134-18-7
PubChem CID: 819931
DTXSID: DTXSID80193161
EC Number: 254-805-9
Nikkaji: J258.416F

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 151

물리화학적 성질

끓는 점: 150 °C/1 · 150 °C/1 mmHg
밀도: 1.314 g/mL · 1.314 g/mL at 25 °C
굴절률: 20 · n 20/D 1.537
인화점: 110 °C · 110 °C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 액체
산도 계수 (pKa): -1.39 · -1.39±0.10(Predicted)
색상: 무색의

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2A (100%)

안전 데이터

wgk: 3
HS 번호: 2933399990
risk_code: 36
hazard_code: Xi
safety_code: 26
위험 참고 사항: Irritant/Keep Cold

화학 및 산업

응용 분야 · 2건

개요Methyl 2-chloronicotinate is used in proteomics studies.

용도Methyl 2-chloronicotinate serves as a precursor for synthesizing the key intermediate of riociguat via cyclization with hydrazine hydrate, and reacts with morpholine to produce 2-morpholinonicotinic acid[6][7]. It acts as a reagent in the palladium-catalyzed N-arylation of amides during the synthesis of CXCR3 antagonists[8].