메틸벤조-2,1,3-티아디아졸-5-카르복실레이트

Methyl 2,1,3-benzothiadiazole-5-carboxylate

HCID 696381CAS 175204-21-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc2nsnc2c1
InChIKey: LRMFSMKHXKDUDG-UHFFFAOYSA-N
분자식: C8H6N2O2S
평균 분자량: 194.21 g/mol
단동위원소 질량: 194.01499843

이름 및 식별자

우선 이름: Methyl 2,1,3-benzothiadiazole-5-carboxylate
IUPAC: methyl 2,1,3-benzothiadiazole-5-carboxylate
현지명: 메틸벤조-2,1,3-티아디아졸-5-카르복실레이트
영어명: METHYL BENZO-2,1,3-THIADIAZOLE-5-CARBOXYLATE
분자식: C8H6N2O2S
분자량: 194.21

이름 및 동의어

175204-21-4methyl 2,1,3-benzothiadiazole-5-carboxylateDTXSID30351299RefChem:353510DTXCID10302365Methyl benzo-2,1,3-thiadiazole-5-carboxylatemethyl benzo[c][1,2,5]thiadiazole-5-carboxylateMFCD001739482,1,3-Benzothiadiazole-5-carboxylic acid, methyl esterChemDiv3_004480Methyl benzo-2,1,3-thiadizole-5-carboxylatemethyl benzo[c]1,2,5-thiadiazole-5-carboxylate

이름 더 보기

메틸벤조-2,1,3-티아디아졸-5-카르복실레이트BUTTPARK 33\04-31RARECHEM AL BF 10945-Bromo-212-fluorobenzylamine&hydrochloride2,1,3-benzothiadiazole-5-carboxylic acid methyl esterBENZO-2,1,3-THIADIAZOLE-5-CARBOXYLIC ACID METHYL ESTER

2,1,3-Benzothiadiazole-5-carboxylicacid, methyl esterSCHEMBL1681173LRMFSMKHXKDUDG-UHFFFAOYSA-NHMS1485L14CCG-43204SBB053989AKOS001664001SDCCGMLS-0066194.P001

데이터베이스 식별자

CAS: 175204-21-4
PubChem CID: 696381
DTXSID: DTXSID30351299
EC Number: 673-062-5

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 80.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 212

물리화학적 성질

녹는점: 90 · 90-92°C
끓는 점: 292.1 · 292.1±13.0 °C(Predicted)
밀도: 1.413 · 1.413±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): -0.85 · -0.85±0.36(Predicted)

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.