CAS 56278-50-3 2-(1,3-Benzothiazol-2-yl)acetonitrile (HCID 342465)

기본 정보

CAS: 56278-50-3
표준 SMILES: N#CCc1nc2ccccc2s1
InChIKey: ZMZSYUSDGRJZNT-UHFFFAOYSA-N
분자식: C9H6N2S
평균 분자량: 174.22 g/mol
단동위원소 질량: 174.02516919

이름 및 식별자

우선 이름: 2-(1,3-Benzothiazol-2-yl)acetonitrile
IUPAC: 2-(1,3-benzothiazol-2-yl)acetonitrile
현지명: 벤조티아졸-2-아세토니트릴
영어명: Benzothiazole-2-acetonitrile
분자식: C9H6N2S
분자량: 174.22

이름 및 동의어

2-(1,3-benzothiazol-2-yl)acetonitrileZMZSYUSDGRJZNT-UHFFFAOYSA-RefChem:450332627-570-9InChI=1/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H256278-50-3Benzothiazole-2-acetonitrile2-(benzo[d]thiazol-2-yl)acetonitrile2-BenzothiazoleacetonitrileBenzothiazole-2-yl-acetonitrileMFCD000516331,3-Benzothiazol-2-ylacetonitrile

이름 더 보기

벤조티아졸-2-아세토니트릴AURORA KA-62432-Benzothiazoleace2-(2-Aminothiazol-4-yl)2-Benzothiazol acetonitrile2-(Cyanomethyl)benzothiazoleBENZOTHIAZOL-2-YL-ACETONITRILE

(1,3-benzothiazol-2-yl)acetonitrile2-(Benzothiazol-2-yl)acetonitrileMaybridge1_0038012-cyanomethyl-benzthiazoleNSC379416Benzothiazol-2-ylacetonitrileSCHEMBL765642-Cyanomethyl-1,3-benzothiazole

데이터베이스 식별자

CAS: 56278-50-3
PubChem CID: 342465
DTXSID: DTXSID00321646
ChEMBL: CHEMBL5079209
EC Number: 627-570-9、925-822-5
Nikkaji: J267.363K

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 64.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 208

물리화학적 성질

녹는점: 98 · 98-101 °C (lit.)
끓는 점: 329.6 · 329.6±25.0 °C(Predicted)
밀도: 1.315 · 1.315±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 0.1 · 0.10±0.10(Predicted)
물리적 상태: 고체
색상: 노란색
수용성: 물에 약간 용해됩니다.
BRN: 128460 · 128460
InChI: InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKey: ZMZSYUSDGRJZNT-UHFFFAOYSA-N
SMILES: S1C2=CC=CC=C2N=C1CC#N
NIST: 2 · 2-Cyanomethyl-1,3-benzothiazole(56278-50-3)

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 45 reports by companies from 5 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: 2934208090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Harmful
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-Benzothiazoleacetonitrile is used in Organic Synthesis, Pharmaceuticals, Agrochemicals and Dye stuffs.

제조 방법

생산 방법Benzothiazole-2-acetonitrile is produced by the reaction of 1- amino-2-mercaptobenzene (o-aminothiophenol) with the monoiminoether hydrochloride of malononitrile and is used as a condensation component for methine dyes.