2-시아노-6-메톡시벤조티아졸

2-Cyano-6-methoxy benzothiazole

HCID 342109CAS 943-03-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc2nc(C#N)sc2c1
InChIKey: DEWDWBYQOFXKIH-UHFFFAOYSA-N
분자식: C9H6N2OS
평균 분자량: 190.22 g/mol
단동위원소 질량: 190.02008381

이름 및 식별자

우선 이름: 2-Cyano-6-methoxy benzothiazole
IUPAC: 6-methoxy-1,3-benzothiazole-2-carbonitrile
현지명: 2-시아노-6-메톡시벤조티아졸
영어명: 2-Cyano-6-methoxybenzothiazole
분자식: C9H6N2OS
분자량: 190.22

이름 및 동의어

2-Cyano-6-methoxy benzothiazoleRefChem:470663624-829-8943-03-32-Cyano-6-methoxybenzothiazole6-methoxybenzo[d]thiazole-2-carbonitrile6-Methoxy-1,3-benzothiazole-2-carbonitrile6-Methoxy-2-benzothiazolecarbonitrileMFCD000105376-methoxybenzothiazole-2-carbonitrileF2167-00012-Benzothiazolecarbonitrile, 6-methoxy-

이름 더 보기

2-시아노-6-메톡시벤조티아졸NSC 3773822-CYANO-6-METHOXYBENZOTIAZOLE6-Methoxy-2-cyanobenzothiazole2-Cyano-6-methaxybenzothiazole2-cyano-6-methoxy benzothiozale2-Cyano-6-methoxybenzothiazole,99%2-Cyano-6-methoxybenzothiazole >2-CYANO-6-METHOXY BENZOTHIAZOLE 98%2-Cyano-6-methoxybenzothiazole ,98%

NSC3773822-cyano-6-methoxybenzthiazoleSCHEMBL9066092-cyano-6-methoxy-benzothiazole2-cyano-6-methyoxy-benzothiazoleDTXSID00321545SMSSF-0017909CS-M0620

데이터베이스 식별자

CAS: 943-03-3
PubChem CID: 342109
DTXSID: DTXSID00321545
EC Number: 624-829-8
Nikkaji: J208.283G

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 74.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 129 · 129-131 °C (lit.)
끓는 점: 334.9 · 334.9±34.0 °C(Predicted)
밀도: 1.2938 · 1.2938 (rough estimate)
굴절률: 1.68 · 1.6800 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 5 %, · 클로로포름: 가용성 5%, 투명, 무색에서 희미한 노란색
산도 계수 (pKa): -1.49 · -1.49±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 황백색에서 밝은 노란색까지
InChI: InChI=1S/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3
InChIKey: DEWDWBYQOFXKIH-UHFFFAOYSA-N
SMILES: S1C2=CC(OC)=CC=C2N=C1C#N

화학적 성질

off-white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 40 reports by companies from 3 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
ridadr: 3439
HS 번호: 29341000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-36/37
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Cyano-6-methoxybenzothiazole has been used in the synthesis of:firefly luciferin via condensation with cysteineluciferin β-glycosides, substrates for novel ultrasensitive enzyme assays

상·하류 제품 정보

상류 원료

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

常州佳德医药科技有限公司18006124028

苏州启航生物科技有限公司18151111370 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

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