6-메톡시-2-메틸벤조티아졸

6-Methoxy-2-methylbenzothiazole

HCID 76254

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2941-72-2
표준 SMILES: COc1ccc2nc(C)sc2c1
InChIKey: DYHLJSUORLPGNT-UHFFFAOYSA-N
분자식: C9H9NOS
평균 분자량: 179.24 g/mol
단동위원소 질량: 179.04048491

이름 및 식별자

우선 이름: 6-Methoxy-2-methylbenzothiazole
IUPAC: 6-methoxy-2-methyl-1,3-benzothiazole
현지명: 6-메톡시-2-메틸벤조티아졸
영어명: 6-Methoxy-2-methylbenzothiazole
분자식: C9H9NOS
분자량: 179.24

이름 및 동의어

2941-72-26-Methoxy-2-methylbenzothiazole6-Methoxy-2-methyl-1,3-benzothiazoleBenzothiazole, 6-methoxy-2-methyl-2-methyl-6-methoxybenzothiazoleW50YN70EAHEINECS 220-931-8NSC 93804NSC-93804UNII-W50YN70EAHDTXSID4062725RefChem:104913

이름 더 보기

6-메톡시-2-메틸벤조티아졸6-methoxy-2-methyl-benzothiazol6-Methoxy-2-Methylbenzothiazale6-Methoxy-2-methylbenzothiazole,97%6-Methoxy-2-methylbenzothiazole,99%

DTXCID1037983220-931-8DYHLJSUORLPGNT-UHFFFAOYSA-NInChI=1/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H6-Methoxy-2-methylbenzo[d]thiazoleMFCD000057956-methoxy-2-methyl-benzothiazoleNSC93804

데이터베이스 식별자

CAS: 2941-72-2
PubChem CID: 76254
DTXSID: DTXSID4062725
ChEMBL: CHEMBL3092381
UNII: W50YN70EAH
EC Number: 220-931-8
Nikkaji: J149.913K

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 50.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 165

물리화학적 성질

녹는점: 182 ℃ · 182℃ (decomposition)
끓는 점: 284 ℃ · 284℃
밀도: 1.204 g/mL · 1.204 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.612(lit.)
인화점: 230 °F · >230 °F
저장 조건: Store at room temperature
산도 계수 (pKa): 2.4 · 2.40±0.10(Predicted)
물리적 상태: 액체 (투명)
색상: 맑고 진한 노란색
수용성: 물에 불용성.
BRN: 4457 · 4457
InChI: InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3
InChIKey: DYHLJSUORLPGNT-UHFFFAOYSA-N
SMILES: S1C2=CC(OC)=CC=C2N=C1C
EPA: 6 · Benzothiazole, 6-methoxy-2-methyl- (2941-72-2)

화학적 성질

CLEAR YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (20%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29342000
safety_code: 23-24/25

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzothiazole, 6-methoxy-2-methyl-: ACTIVE

응용 분야

용도6-Methoxy-2-methylbenzothiazole was used as an inhibitor of aryl hydrocarbon hydroxylase (PB/AHH) and aminopyrine N-demethylase (ADPM) in hepatic microsomes.