Methyl4,6-dichloronicotinate

HCID 2764083CAS 65973-52-6

기본 정보

표준 SMILES: COC(=O)c1cnc(Cl)cc1Cl
InChIKey: JEJMDUMJSZTJTI-UHFFFAOYSA-N
분자식: C7H5Cl2NO2
평균 분자량: 206.02 g/mol
단동위원소 질량: 204.96973376

이름 및 식별자

우선 이름: Methyl4,6-dichloronicotinate
IUPAC: methyl 4,6-dichloropyridine-3-carboxylate
영어명: Methyl 4,6-dichloronicotinate
분자식: C7H5Cl2NO2
분자량: 206.03

이름 및 동의어

Methyl4,6-dichloronicotinateRefChem:818496689-863-8methyl 4,6-dichloronicotinate65973-52-6methyl 4,6-dichloropyridine-3-carboxylateMFCD041257324,6-Dichloronicotinic acid methyl esterBionet2_001679SCHEMBL474122CL0171SY007499

이름 더 보기

4,6-dichloronicotinate1005596-dichloronicotinateMethyl 4,6-dichloronicotiteMethyl 4,6-dichloronitinateMethyl 4,6-dichloronicotinteMethy14,6-dichloronicotinateMethyl 4,6-dichloronicotinate 95+%

5X-08014,6-Dichloro-nicotinic acid methyl esterBCP057783-PYRIDINECARBOXYLIC ACID, 4,6-DICHLORO-, METHYL ESTERA8921METHYL 4,6-DICHLORO-3-PYRIDINECARBOXYLATEmethyl-4,6-dichloronicotinateMethyl 4,6-dichloro-nicotinate

데이터베이스 식별자

CAS: 65973-52-6
PubChem CID: 2764083
DTXSID: DTXSID30377292
EC Number: 689-863-8

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 177

물리화학적 성질

녹는점: 41 · 41-43°
끓는 점: 260 · 260.0±35.0 °C(Predicted)
밀도: 1.426 · 1.426±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
산도 계수 (pKa): -1.24 · -1.24±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-3-10-6(9)2-5(4)8/h2-3H,1H3
InChIKey: JEJMDUMJSZTJTI-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=CC(Cl)=C1C(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (40%)

안전 데이터

HS 번호: 29339900
risk_code: 22
hazard_code: Xn
safety_code: 24/25
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도Methyl 4,6-dichloronicotinate could be used to synthesize 4,6-dichloronicotinic acid. Specifically, to a solution of methyl 4,6-dichloronicotinate in a mixture of THF (400 mL), MeOH (100 mL), and H2O (100 mL), a solution of NaOH (10 g) in 40 mL H2O was added. The mixture was stirred for 40 min at room temperature. Then, the solvents were reduced and acidified with concentrated HCl to a pH of about 2. It was extracted using a mixture of Et2O/EtOAc, and the organic layer was dried with Na2SO4. The solvents were removed, and the residue was dried in vacuo to obtain 4,6-dichloronicotinic acid as a white solid (12.3 g, 69% yield).