3-Bromo-2-chloro-6-methylpyridine

HCID 2734418CAS 185017-72-5

기본 정보

표준 SMILES: Cc1ccc(Br)c(Cl)n1
InChIKey: JVDQYSIJBRTRMS-UHFFFAOYSA-N
분자식: C6H5BrClN
평균 분자량: 206.47 g/mol
단동위원소 질량: 204.92938894

이름 및 식별자

우선 이름: 3-Bromo-2-chloro-6-methylpyridine
IUPAC: 3-bromo-2-chloro-6-methylpyridine
영어명: 3-Bromo-2-chloro-6-picoline
분자식: C6H5BrClN
분자량: 206.47

이름 및 동의어

3-bromo-2-chloro-6-methylpyridineRefChem:498415694-977-6185017-72-53-bromo-2-chloro-6-picoline5-bromo-6-chloro-2-picoline3-bromo-2-chloro-6-methyl-pyridineMFCD03095218SCHEMBL1347449AKOS007930469AB135903-Bromo-2-chloro-6-methylpyridine, 96%

이름 더 보기

2-Chloro-3-Bromo-6-Methylpyridine3-Bromo-2-chloro-6-methylpyridine 98%5-BROMO-6-CHLORO-2-PIOLINE2-CHLORO-3-BROMO-6-PICOLINE3-Bromo-2-chloro-6-pyridine2-Chloro-3-Bromo-6-Methypyridine5-Bromo-6-chloro-2-picoline, 98+%

2-chloro(bromoPYRIDINE, 3-BROMO-2-CHLORO-6-METHYL-FT-0648078SCHEMBL17671214SCHEMBL31645611DTXSID203702972-chloro(bromo)-6-methylpyridineCS-W015299

데이터베이스 식별자

CAS: 185017-72-5
PubChem CID: 2734418
DTXSID: DTXSID20370297
EC Number: 694-977-6

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 12.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 99.1

물리화학적 성질

녹는점: 30 · 30-35°C
끓는 점: 234.2 · 234.2±35.0 °C(Predicted)
밀도: 1.6567 · 1.6567 (rough estimate)
굴절률: 1.54 · 1.5400 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 고체
산도 계수 (pKa): 0.33 · 0.33±0.10(Predicted)
색상: 노란색
InChI: InChI=1S/C6H5BrClN/c1-4-2-3-5(7)6(8)9-4/h2-3H,1H3
InChIKey: JVDQYSIJBRTRMS-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(C)=CC=C1Br

화학적 성질

Yellow low melting solid or liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29333990
risk_code: 36/37/38-41-37/38-25
hazard_code: Xi,T
safety_code: 37/39-26-45-39
포장분류: Ⅲ
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도3-BROMO-2-CHLORO-6-PICOLINE serves as a versatile intermediate in organic synthesis, particularly in cross-coupling reactions for pharmaceuticals, agrochemicals, and materials science. Its reactivity is influenced by the bromine and chlorine substituents, which act as leaving groups, and the methyl group, which modulates steric and electronic effects.