2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-

HCID 20821CAS 4693-02-1

기본 정보

표준 SMILES: O=c1[nH]c2ccc([N+](=O)[O-])cc2c(=O)o1
InChIKey: WWUBAHSWMPFIQZ-UHFFFAOYSA-N
분자식: C8H4N2O5
평균 분자량: 208.13 g/mol
단동위원소 질량: 208.01202123

이름 및 식별자

우선 이름: 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-
IUPAC: 6-nitro-1H-3,1-benzoxazine-2,4-dione
영어명: 5-NITROISATOIC ANHYDRIDE
분자식: C8H4N2O5
분자량: 208.13

이름 및 동의어

5-Nitroisatoic anhydride4693-02-16-Nitroisatoic anhydride2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 6-NITRO-6-Nitro-2H-3,1-benzoxazine-2,4(1H)-dioneEINECS 225-151-1NSC 73615BRN 0219188DTXSID70635584-27-00-03332 (Beilstein Handbook Reference)RefChem:484208DTXCID8040519

이름 더 보기

6-nitro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione6-Nitro IA5-Nitroisatoic anhydride 96%4(1h)-dione,6-nitro-2h-1-benzoxazine-26-nitro-1H-3,1-benzoxazine-2,4-quinone

225-151-16-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione5-nitro-isatoic anhydride6-nitro-1H-3,1-benzoxazine-2,4-dioneMFCD00023891NSC-736156-nitro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneNCIOpen2_003931

데이터베이스 식별자

CAS: 4693-02-1
PubChem CID: 20821
DTXSID: DTXSID7063558
UNII: E3HJ2SF662
EC Number: 225-151-1
Nikkaji: J65.416G

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 101 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 323

물리화학적 성질

녹는점: 259 °C · 259 °C
끓는 점: 347.31 °C · 347.31°C (rough estimate)
밀도: 1.623 · 1.623±0.06 g/cm3 (20 ºC 760 Torr)
굴절률: 1.49 · 1.4900 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 9.29 · 9.29±0.20(Predicted)
EPA: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro- (4693-02-1)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 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 CategoriesAcute Tox. 3 (92.9%)；Eye Irrit. 2A (100%)

안전 데이터

tsca: TSCA listed
HS 번호: 2934999090

화학 및 산업

용도 및 제조

General Manufacturing Information2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-: INACTIVE

제조 방법

5-Nitroisatoic anhydride is prepared from 5-nitro indole (9g) by stirring in a 4:1 mixture of CH3CN/H2O for 1 h at 40℃. 1 H NMR (DMSO-d6): δ12.34 (s, Br., 1H), 8.59 (s Hz, 1H), 8.51 (d, J = 7.8 Hz, 1H), 7.31 (d, J = 8.7 Hz, 1H).