에틸3,5-디메틸-1H-피롤-2-카르복실레이트

1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester

HCID 137477CAS 2199-44-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)c1[nH]c(C)cc1C
InChIKey: IZSBSZYFPYIJDI-UHFFFAOYSA-N
분자식: C9H13NO2
평균 분자량: 167.2 g/mol
단동위원소 질량: 167.09462866

개요

Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate is a member of pyrroles.

이름 및 식별자

우선 이름: 1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
IUPAC: ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
현지명: 에틸3,5-디메틸-1H-피롤-2-카르복실레이트
영어명: Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
분자식: C9H13NO2
분자량: 167.21

이름 및 동의어

2199-44-23,5-Dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl esterDTXSID40176410NSC 121772NSC 10763RefChem:439211DTXCID7098901624-325-8InChI=1/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3HEthyl 3,5-dimethyl-1H-pyrrole-2-carboxylateEthyl 3,5-dimethyl-2-pyrrolecarboxylate

이름 더 보기

에틸3,5-디메틸-1H-피롤-2-카르복실레이트BUAT-51089BUTTPARK 36\18-23RARECHEM AL BI 10132-Carboethoxy-3,5-dimethylpyrrole2-Ethoxycarbonyl-3,5-dimethylpyrrole2,4-Dimethyl-5-(ethoxycarbonyl)pyrrole

Ethyl 3,5-dimethylpyrrole-2-carboxylateMFCD000106453,5-dimethyl-1h-pyrrole-2-carboxylic acidethyl esterF1443-61372,4-dimethyl-5-carbethoxypyrroleCHEBI:1947782,4-Dimethyl-5-carbethoxy-pyrrole3,5-Dimethyl-2-pyrrolecarboxylic Acid Ethyl Ester

데이터베이스 식별자

CAS: 2199-44-2
PubChem CID: 137477
DTXSID: DTXSID40176410
ChEBI: CHEBI:194778
EC Number: 624-325-8
Nikkaji: J121.881F

물성

구조 계산 물성

XLogP: 2
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 122 · 122-126 °C
끓는 점: 135 · 135-136 °C (10 mmHg)
밀도: 1.1222 · 1.1222 (rough estimate)
굴절률: 1.468 · 1.4680 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 16.27 · 16.27±0.50(Predicted)
물리적 상태: 버프 파우더
색상: 담황색 ~ 담황색
NIST: 1 H-Pyrrole-2-carboxylic · 1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester(2199-44-2)

화학적 성질

Pale yellow to buff powder

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 42 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
위험 참고 사항: Irritant

화학 및 산업

상·하류 제품 정보

상류 원료

하류 제품

1H-피롤-2-카르복실산,3,5-디메틸-4-니트로-,에틸에스테르

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

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