에틸1,3-벤조티아졸-2-카르복실레이트

Ethyl 1,3-benzothiazole-2-carboxylate

HCID 640708

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 32137-76-1
표준 SMILES: CCOC(=O)c1nc2ccccc2s1
InChIKey: VLQLCEXNNGQELL-UHFFFAOYSA-N
분자식: C10H9NO2S
평균 분자량: 207.25 g/mol
단동위원소 질량: 207.03539953

이름 및 식별자

우선 이름: Ethyl 1,3-benzothiazole-2-carboxylate
IUPAC: ethyl 1,3-benzothiazole-2-carboxylate
현지명: 에틸1,3-벤조티아졸-2-카르복실레이트
영어명: Ethyl 1,3-benzothiazole-2-carboxylate
분자식: C10H9NO2S
분자량: 207.25

이름 및 동의어

ethyl 1,3-benzothiazole-2-carboxylate32137-76-12-benzothiazolecarboxylic acid, ethyl esterDTXSID00348792RefChem:341902DTXCID30299864InChI=1/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1HEthyl benzothiazole-2-carboxylateethyl benzo[d]thiazole-2-carboxylateBenzothiazole-2-carboxylic acid ethyl esterMFCD00848360ChemDiv3_001827

이름 더 보기

에틸1,3-벤조티아졸-2-카르복실레이트RARECHEM AL BI 0472(2-Ethoxycarbonyl)benzothiazoleEthylbenzothiazole-2-carboxylate,98%2-(Ethoxycarbonyl)-1,3-benzothiazoleEthyl Benzothiazole-2-carboxylate >Ethyl 1,3-benzothiazole-2-carboxylateEthyl 1,3-benzothiazole-2-carboxylate ,97%

MLS000113101ethyl 2-benzothiazolecarboxylateHMS2185O09IDI1_020793SMR000109008SY027943E1089AK-249/36420010

데이터베이스 식별자

CAS: 32137-76-1
PubChem CID: 640708
DTXSID: DTXSID00348792
ChEMBL: CHEMBL1558989
EC Number: 642-629-9
Nikkaji: J647.268K

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 67.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 222

물리화학적 성질

녹는점: 68 · 68-72 °C
끓는 점: 312.8 · 312.8±25.0 °C(Predicted)
밀도: 1.29 · 1.290±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): -1.07 · -1.07±0.10(Predicted)
색상: 옅은 노랑
InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)9-11-7-5-3-4-6-8(7)14-9/h3-6H,2H2,1H3
InChIKey: VLQLCEXNNGQELL-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2N=C1C(OCC)=O

화학적 성질

White to light brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.