Ethyl 2-methylnicotinate

HCID 74401CAS 1721-26-2

기본 정보

표준 SMILES: CCOC(=O)c1cccnc1C
InChIKey: TZORNSWZUZDUCU-UHFFFAOYSA-N
분자식: C9H11NO2
평균 분자량: 165.19 g/mol
단동위원소 질량: 165.07897859

이름 및 식별자

우선 이름: Ethyl 2-methylnicotinate
IUPAC: ethyl 2-methylpyridine-3-carboxylate
영어명: Ethyl 2-methylnicotinate
분자식: C9H11NO2
분자량: 165.19

이름 및 동의어

Ethyl 2-methylnicotinate1721-26-2Ethyl 2-methylpyridine-3-carboxylate3-Pyridinecarboxylic acid, 2-methyl-, ethyl esterF7SS2LF4HTEINECS 217-013-4DTXSID80169205NSC-521051ETHYL 2-METHYL-3-PYRIDINECARBOXYLATENSC 521051RefChem:138625DTXCID5091696

이름 더 보기

2-methylnicotin ethyl esterEthyl 2-methylnicotiteethyle2-methylnicotinateEthyl 2-methylinicotinateEthyl2-Methylnicotinate>Ethyl2-methylnicotinate,97%Ethyl 2-methylnicotinate 98%

217-013-4TZORNSWZUZDUCU-UHFFFAOYSA-N2-Methylnicotinic Acid Ethyl Ester2-Methyl-nicotinic acid ethyl esterMFCD00006336Ethyl2-methylnicotinateUNII-F7SS2LF4HTSCHEMBL109206

데이터베이스 식별자

CAS: 1721-26-2
PubChem CID: 74401
DTXSID: DTXSID80169205
ChEMBL: CHEMBL217217
UNII: F7SS2LF4HT
EC Number: 217-013-4
Nikkaji: J149.516J

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 159

물리화학적 성질

녹는점: 146 · 146-147 °C
끓는 점: 126 · 126-127 °C24 mm Hg(lit.)
밀도: 1.072 g/mL · 1.072 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.505(lit.)
인화점: 217 °F · 217 °F
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 4.02 · 4.02±0.10(Predicted)
물리적 상태: 액체
색상: 무색~주황색 투명
수용성: 물에 약간 용해됩니다.
BRN: 118200 · 118200
InChI: InChI=1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3
InChIKey: TZORNSWZUZDUCU-UHFFFAOYSA-N
SMILES: C1(C)=NC=CC=C1C(OCC)=O
NIST: 2 · Ethyl 2-methylnicotinate(1721-26-2)

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (90.7%): 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (90.7%)

안전 데이터

wgk: 3
HS 번호: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Ethyl 2-methylpyridine-3-carboxylate was used in the preparation of amino esters such as ethyl 2(piperidinylaminomethyl)benzoate, ethyl 2-(N-benzyl-N-methylaminomethyl)benzoate, ethyl 2-(diethylaminomethyl)benzoate.