2-Chloro-4-methylpyridine

HCID 77248CAS 3678-62-4

기본 정보

표준 SMILES: Cc1ccnc(Cl)c1
InChIKey: MZVSTDHRRYQFGI-UHFFFAOYSA-N
분자식: C6H6ClN
평균 분자량: 127.57 g/mol
단동위원소 질량: 127.01887687

이름 및 식별자

우선 이름: 2-Chloro-4-methylpyridine
IUPAC: 2-chloro-4-methylpyridine
영어명: 2-Chloro-4-picoline
분자식: C6H6ClN
분자량: 127.57

이름 및 동의어

2-Chloro-4-methylpyridine3678-62-4DTXSID30190241EINECS 222-951-2RefChem:469069DTXCID40112732222-951-22-Chloro-4-picolinePyridine, 2-chloro-4-methyl-MFCD000234182-chloro-4-methyl-pyridine2-Chloro-4methylpyridine

이름 더 보기

2-CHLOROPICOLINE2-Chloro-4-Pilcoline2-CHLORO-GAMMA-PICOLINE2-Chlor-4-methylpyridin2-Chloro-4-picoline,98%2-chloro-4-methylpyrdine2-Chloro-4-mehyl pyridine

2-chlor-4-methyl pyridineCS-W011139PB100512-Chloro-4-Methyl Pyridine4-Picoline, 2-chloro-2-chlor-4-methylpyridineFT-06349574-methyl-2-chloropyridine

데이터베이스 식별자

CAS: 3678-62-4
PubChem CID: 77248
DTXSID: DTXSID30190241
EC Number: 222-951-2
Nikkaji: J100.609F

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 12.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 74.9

물리화학적 성질

녹는점: 115 °C · 115°C
끓는 점: 194 · 194-195 °C (lit.)
밀도: 1.142 g/mL · 1.142 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.529(lit.)
인화점: 193 °F · 193 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 액체
산도 계수 (pKa): 0.94 · 0.94±0.10(Predicted)
Specific Gravity: 1.14 · 1.14
색상: 무색투명~연황색
InChI: InChI=1S/C6H6ClN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
InChIKey: MZVSTDHRRYQFGI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(C)=C1
NIST: 2 · 2-Cl-4-(CH3)-pyridine(3678-62-4)

화학적 성질

Colorless to light yellow liquid.

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
위험 등급: IRRITANT, IRRITANT-HARMFUL
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도2-Chloro-4-methylpyridine is used as a reagent in the synthesis of the mGLUR5 modulators imidazolyl-ethynyl-pyridines as potential antipsychotics. It is also used in the preparation of trifluoromethyl(pyrimidinyl)azetidinecarboxamides as potent, orally bioavailable TGR5 agonists.

일반 설명2-Chloro-4-methylpyridine (2-Chloro-4-picoline) reacts with 3,5-bis(trifluoromethyl)phenylboronic acid to form 2-(3,5-bis(trifluoromethyl)phenyl)-4-methylpyridine by palladium-catalyzed cross-coupling reaction.