3-Amino-5-nitrobenzisothiazole

HCID 158638

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 84387-89-3
표준 SMILES: Nc1nsc2ccc([N+](=O)[O-])cc12
InChIKey: LDTCWISGJYTXDC-UHFFFAOYSA-N
분자식: C7H5N3O2S
평균 분자량: 195.2 g/mol
단동위원소 질량: 195.01024758

이름 및 식별자

우선 이름: 3-Amino-5-nitrobenzisothiazole
IUPAC: 5-nitro-1,2-benzothiazol-3-amine
영어명: 3-Amino-5-nitrobenzoisothiazole
분자식: C7H5N3O2S
분자량: 195.2

이름 및 동의어

84987-89-33-Amino-5-nitrobenzisothiazoleRefChem:497429624-843-484387-89-35-Nitrobenzo[d]isothiazol-3-amine3-Amino-5-nitrobenzoisothiazole5-nitro-1,2-benzothiazol-3-amine3-Amino-5-nitrobenz[d]isothiazole5-nitro-1,2-benzisothiazol-3-amineMFCD002708281,2-Benzisothiazol-3-amine, 5-nitro-

이름 더 보기

3-Amino-5-nitrobenz[d<3-AMINO-5-NITRO-1,2-BENZISOTHIAZOLE3-AMINO-5-NITROBENZOISOTHIAZOLE 95%3-Amino-5-nitrobenzoisothiazole,95%5-Nitro-1,2-benzoisothiazole-3-amine

5-nitrobenzo[d]isothiazole-3-ylamine3-amino-5-nitrobenzo(2,1)isothiazoleSCHEMBL2169313-amino-5-nitrobenzoisothiazolSCHEMBL5802273LDTCWISGJYTXDC-UHFFFAOYSA-N5-nitrobenzo[d]isothiazol-3-ylamineCCG-52645

데이터베이스 식별자

CAS: 84387-89-3、84987-89-3
PubChem CID: 158638
DTXSID: DTXSID90233360
EC Number: 617-562-3、624-843-4
Nikkaji: J404.182H

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 113 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 220

물리화학적 성질

녹는점: 250 °C · 250 °C (dec.) (lit.)
끓는 점: 316.5 · 316.5±24.0 °C(Predicted)
밀도: 1.4666 · 1.4666 (rough estimate)
굴절률: 1.674 · 1.6740 (estimate)
저장 조건: 2 · 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 5.13 · 5.13±0.50(Predicted)
색상: 밝은 노란색에서 갈색까지
InChI: 1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
InChIKey: LDTCWISGJYTXDC-UHFFFAOYSA-N
SMILES: Nc1nsc2ccc(cc12)[N+]([O-])=O

화학적 성질

orange to red powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
HS 번호: 29342080
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명3-Amino-5-nitrobenzisothiazole forms 1:1 complex with β-cyclodextrin (β-CDx). Structural and photoprototropic features of this complex have been investigated.