이소티아졸

Isothiazole

HCID 67515

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 288-16-4
표준 SMILES: c1cnsc1
InChIKey: ZLTPDFXIESTBQG-UHFFFAOYSA-N
분자식: C3H3NS
평균 분자량: 85.13 g/mol
단동위원소 질량: 84.9986201

개요

Isothiazole is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,2-thiazoles.

이름 및 식별자

우선 이름: Isothiazole
IUPAC: 1,2-thiazole
현지명: 이소티아졸
영어명: Isothiazole
분자식: C3H3NS
분자량: 85.13

이름 및 동의어

Isothiazole1,2-thiazole288-16-4UNII-38FAO1425038FAO14250CHEBI:35600DTXSID90182980RefChem:150035DTXCID30105471811-077-2InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3ZLTPDFXIESTBQG-UHFFFAOYSA-N

이름 더 보기

이소티아졸EOS-61208Isothiazole>288-16-4 IsothiazoleIsothiazole (6CI, 7CI, 8CI, 9CI, ACI)

2-azathiopheneMFCD000208181,2-thiazolIsothiazole>1,2-Thiazol288-16-4 IsothiazoleSCHEMBL2944SCHEMBL5679SCHEMBL22565

데이터베이스 식별자

CAS: 288-16-4
PubChem CID: 67515
DTXSID: DTXSID90182980
ChEMBL: CHEMBL2171712
ChEBI: CHEBI:35600
UNII: 38FAO14250
EC Number: 811-077-2
Nikkaji: J102.085D

물성

구조 계산 물성

XLogP: 1
극성 표면적: 41.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 5
형식 전하: 0
복잡도: 30.1

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Thiazoles

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 176 °C · 176 °C (decomp)(Solv: water (7732-18-5))
끓는 점: 114 °C · 114°C(lit.)
밀도: 1.1566 · 1.1566 (rough estimate)
굴절률: 1.528 to · 1.5280 to 1.5320
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
용해도: 클로로포름, 에틸아세테이트에 용해됨
물리적 상태: 기름
산도 계수 (pKa): 4 · 4.00±0.12(Predicted)
색상: 투명 무색

화학적 성질 · 1건

Isothiazole is a colorless liquid with a pyridine-like odor. It is only slightly soluble in water but readily dissolves in organic solvents such as ethanol and benzene. When treated with butyl lithium at -70°C, it undergoes lithiation at the 5-position. Isothiazole serves as a versatile intermediate for the synthesis of various 5-substituted derivatives, including alkyl groups (R-), formyl (-CHO), carboxyl (-COOH), and acyl groups (RCO-), among others. Electrophilic substitution reactions, such as nitration, sulfonation, and halogenation, predominantly occur at the 4-position.

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummarySee 4-Methylthiazole. See Benzothiazole.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

안전 데이터

ridadr: UN 1993 3/PG II
HS 번호: 2934.10.2000
포장분류: II
위험 등급: 3
기존화학 물질: KE-21758

화학 및 산업

응용 분야

용도Isothiazole, is a versatile building block that can be used in the synthesis of more complex compounds with biological activity such as the pharmaceutical drugs ziprasidone (Z485000), and perospirone (P288900).