(1H-BENZOIMIDAZOL-2-YL)-아세트산에틸에스테르

ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate

HCID 308071CAS 14741-71-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)Cc1nc2ccccc2[nH]1
InChIKey: JTVPWPDLKUQDAU-UHFFFAOYSA-N
분자식: C11H12N2O2
평균 분자량: 204.22 g/mol
단동위원소 질량: 204.08987763

이름 및 식별자

우선 이름: ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
IUPAC: ethyl 2-(1H-benzimidazol-2-yl)acetate
현지명: (1H-BENZOIMIDAZOL-2-YL)-아세트산에틸에스테르
영어명: (1H-Benzoimidazol-2-yl)-acetic acid ethyl ester
분자식: C11H12N2O2
분자량: 204.23

이름 및 동의어

ethyl 2-(1H-1,3-benzodiazol-2-yl)acetateRefChem:593620829-939-114741-71-0Ethyl 2-(1H-benzo[d]imidazol-2-yl)acetate(1H-Benzoimidazol-2-yl)-acetic acid ethyl esterethyl 1H-benzimidazol-2-ylacetateethyl 2-(1H-benzimidazol-2-yl)acetate1H-BENZIMIDAZOLE-2-ACETIC ACID, ETHYL ESTERMFCD00624872ETHYL (2-BENZOIMIDAZOLYL)ACETATEEthyl 2-Benzimidazoleacetate

이름 더 보기

(1H-BENZOIMIDAZOL-2-YL)-아세트산에틸에스테르Ethyl 2-benzimidazoleethyl 2-(1H-benzimidazol-2-yl)ethanoateEthyl 2-(1H-1,3-benzimidazol-2-yl)acetate1H-Benzimidazole-2-acetic acid, ethyl ester 97%

ethyl 2-benzimidazol-2-ylacetateNSC207854NSC-207854Ethyl2-(1H-benzo[d]imidazol-2-yl)acetateEN300-01371SR-01000391412ethyl (1h-benzimidazol-2-yl)acetateTimTec1_005548

데이터베이스 식별자

CAS: 14741-71-0
PubChem CID: 308071
DTXSID: DTXSID70308702
ChEMBL: CHEMBL1609224
EC Number: 829-939-1
Nikkaji: J258.196E

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 55 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 233

물리화학적 성질

녹는점: 128.5 · 128.5-129.5 °C
끓는 점: 408.3 · 408.3±28.0 °C(Predicted)
밀도: 1.242 · 1.242±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 11.47 · 11.47±0.10(Predicted)
InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)7-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKey: JTVPWPDLKUQDAU-UHFFFAOYSA-N
SMILES: C1(CC(OCC)=O)NC2=CC=CC=C2N=1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.