6-Nitroindoline (HCID 29757)

이름 및 식별자

우선 이름: 6-Nitroindoline
IUPAC: 6-nitro-2,3-dihydro-1H-indole
현지명: 6-니트로인돌린
영어명: 6-Nitroindoline
분자식: C8H8N2O2
분자량: 164.16

이름 및 동의어

6-Nitroindoline19727-83-4INDOLINE, 6-NITRO-CCRIS 3302EINECS 243-257-6NSC 80658BRN 0156434DTXSID901733934-20-00-02904 (Beilstein Handbook Reference)RefChem:105095DTXCID5095884243-257-6

이름 더 보기

6-니트로인돌린6-Nitroindzole6-nitro-indolin6-NITROINDOLINE, 98+%6-Nitroindoline, 98% 5GR6-NITRO-2,3-DIHYDROINDOLE2,3-DIHYDRO-6-NITROINDOLE

InChI=1/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4HLTNYDSMDSLOMSM-UHFFFAOYSA-N6-nitro-2,3-dihydro-1H-indole1H-Indole, 2,3-dihydro-6-nitro-2,3-dihydro-6-nitro-(1h)-indoleMFCD000057106-nitro-indoline2,3-dihydro-6-nitro-1h-indole

데이터베이스 식별자

CAS: 19727-83-4
PubChem CID: 29757
DTXSID: DTXSID90173393
ChEMBL: CHEMBL167986
EC Number: 243-257-6
Nikkaji: J41.078K

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 57.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 190

물리화학적 성질

녹는점: 67 · 67-69 °C (lit.)
끓는 점: 291.62 °C · 291.62°C (rough estimate)
밀도: 1.2739 · 1.2739 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 결정질 분말 또는 결정
산도 계수 (pKa): 3.39 · 3.39±0.20(Predicted)
색상: 주황색 또는 빨간색
BRN: 156434 · 156434
InChI: 1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
InChIKey: LTNYDSMDSLOMSM-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2CCNc2c1

화학적 성질

orange crystalline powder or red crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (13%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (91.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 6 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. 4 (13%)；Acute Tox. 4 (13%)；Skin Irrit. 2 (91.3%)；Eye Irrit. 2 (91.3%)；Acute Tox. 4 (13%)；STOT SE 3 (89.1%)

안전 데이터

wgk: 3
rtecs: NM1950000
독성: mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00607,
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도• ;Reactant for preparation of 2-[(2,3-Dihydro-1H-indol-1-yl)methyl]melatonin analogs as novel MT2-selective melatonin receptor antagonists1• ;Reactant for synthesis of isoindigo and azaisoindigo glycosides as anticancer agents2• ;Reactant for preparation of arylfurancarboxamides with Nav1.8 voltage-gated Na channel blocking/analgesic activities3• ;Reactant for preparation of bicyclic benzamides as 5-HT1 receptor agonists4• ;Reactant for preparation of antiarrhythmic benzopyrans5• ;Reactant for preparation of 5-HT2C/2B receptor antagonists6