6-니트로-2-벤조티아졸리논

2(3H)-Benzothiazolone, 6-nitro-

HCID 641571CAS 28620-12-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
분자식: C7H4N2O3S
평균 분자량: 196.19 g/mol
단동위원소 질량: 195.99426317

이름 및 식별자

우선 이름: 2(3H)-Benzothiazolone, 6-nitro-
IUPAC: 6-nitro-3H-1,3-benzothiazol-2-one
현지명: 6-니트로-2-벤조티아졸리논
영어명: 6-Nitro-2-benzothiazolinone
분자식: C7H4N2O3S
분자량: 196.18

이름 및 동의어

28620-12-42(3H)-Benzothiazolone, 6-nitro-6-Nitro-2(3H)-benzothiazolone6-nitro-1,3-benzothiazol-2(3H)-oneDTXSID50182800RefChem:80470DTXCID50105291InChI=1/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,106-Nitro-2-benzothiazolinone6-nitrobenzo[d]thiazol-2(3H)-one6-nitro-3H-1,3-benzothiazol-2-one6-nitro-1,3-benzothiazol-2-ol

이름 더 보기

6-니트로-2-벤조티아졸리논6-Nitrobenzothiazolone6-NITRO-BENZOTHIAZOL-2-ONE6-nitrobenzothiazolin-2-one6-nitro-2H-benzothiazolinone2-Hydroxy-6-nitrobenzothiazol2(3H)-Benzothiazolone,6-nitro

MFCD00239350F1930-00186-nitrobenzothiazol-2-ol6-nitrobenzothiazol-2-one6-nitro-2,3-dihydro-1,3-benzothiazol-2-oneSCHEMBL30448452-Hydroxy-6-nitro-benzothiazol6-Nitro-3H-benzothiazol-2-one

데이터베이스 식별자

CAS: 28620-12-4
PubChem CID: 641571
DTXSID: DTXSID50182800
EC Number: 806-294-4
Nikkaji: J1.988.919J

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 100 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 253

물리화학적 성질

녹는점: 246 °C · 246 °C (dec.) (lit.)
밀도: 1.603 · 1.603±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: viscous liquid
산도 계수 (pKa): 8.78 · 8.78±0.20(Predicted)
InChI: 1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NC(=O)Sc2c1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 5건

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 39 reports by companies from 2 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.