2-클로로-6-메틸벤조티아졸

2-Chloro-6-methylbenzothiazole

HCID 2049866

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3507-26-4
표준 SMILES: Cc1ccc2nc(Cl)sc2c1
InChIKey: PAKSGYIFUVNJQF-UHFFFAOYSA-N
분자식: C8H6ClNS
평균 분자량: 183.66 g/mol
단동위원소 질량: 182.99094787

이름 및 식별자

우선 이름: 2-Chloro-6-methylbenzothiazole
IUPAC: 2-chloro-6-methyl-1,3-benzothiazole
현지명: 2-클로로-6-메틸벤조티아졸
영어명: 2-Chloro-6-methylbenzothiazole
분자식: C8H6ClNS
분자량: 183.66

이름 및 동의어

3507-26-42-Chloro-6-methylbenzothiazoleDTXSID10365950RefChem:259132DTXCID40316990625-227-82-chloro-6-methylbenzo[d]thiazole2-chloro-6-methyl-1,3-benzothiazole2-Chloro-6-methyl-benzothiazoleMFCD044488212-chloro-6-methylbenzthiazoleSCHEMBL780451

이름 더 보기

2-클로로-6-메틸벤조티아졸IFLAB-BB F1910-00106-METHYL-2-CHLORO BENZOTHIAZOLEBenzothiazole, 2-chloro-6-methyl-2-Chloro-6-Methylbenzothiazole 96%JR-8571, 2-Chloro-6-methylbenzo[d]thiazole, 97%Benzothiazole, 2-chloro-6-methyl- (6CI,7CI,8CI,9CI)

HMS1655J09SY009421C3160EN300-237634F1910-0010AM20040257FT-0680999SCHEMBL10575044

데이터베이스 식별자

CAS: 3507-26-4
PubChem CID: 2049866
DTXSID: DTXSID10365950
EC Number: 625-227-8

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 41.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 44 · 44-49 °C
끓는 점: 152 °C/15mmHg · 152°C/15mmHg(lit.)
밀도: 1.365 · 1.365±0.06 g/cm3(Predicted)
인화점: 110 °C · 110 °C
저장 조건: -20 °C · Storage temp. -20°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 0.25 · 0.25±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: 1S/C8H6ClNS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
InChIKey: PAKSGYIFUVNJQF-UHFFFAOYSA-N
SMILES: Cc1ccc2nc(Cl)sc2c1

화학적 성질

Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 (100%)

안전 데이터

wgk: 3
HS 번호: 29342000
risk_code: 22-36
hazard_code: Xi,Xn
safety_code: 26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Chloro-6-methylbenzothiazole is a useful reactant and reagent. It was used for the synthesis and preparation of benzothiazole-piperazine derivatives as second-generation Non-Covalent NAAA Inhibitors to treat MS and other chronic disorders.