4,5-Dichloro-2-nitroaniline

HCID 81149CAS 6641-64-1

기본 정보

표준 SMILES: Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIKey: FSGTULQLEVAYRS-UHFFFAOYSA-N
분자식: C6H4Cl2N2O2
평균 분자량: 207.01 g/mol
단동위원소 질량: 205.96498273

이름 및 식별자

우선 이름: 4,5-Dichloro-2-nitroaniline
IUPAC: 4,5-dichloro-2-nitroaniline
영어명: 4,5-Dichloro-2-nitroaniline
분자식: C6H4Cl2N2O2
분자량: 207.01

이름 및 동의어

4,5-Dichloro-2-nitroaniline6641-64-13,4-Dichloro-6-nitroanilineBenzenamine, 4,5-dichloro-2-nitro-2-nitro-4,5-dichloroaniline3I0G2ADU1L1-Amino-4,5-dichloro-2-nitrobenzeneEINECS 229-657-3NSC-17012DTXSID0073376NSC 17012ANILINE, 4,5-DICHLORO-2-NITRO-

이름 더 보기

TIMTEC-BB SBB003477Maribavir Impurity 584,5-Dichlor-2-nitroanilin4,5-dichloro-2-niotroaniline4,5-Dichloro-2-nitroaniline>2-Nitro-4,5-dichlorobenzenamine

RefChem:507668DTXCID6044808229-657-3InChI=1/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9HMFCD000077704,5-DICHLORO-2-NITROBENZENAMINE4,5-dichloro-2-nitro-aniline4.5-Dichloro-2-nitroaniline

데이터베이스 식별자

CAS: 6641-64-1
PubChem CID: 81149
DTXSID: DTXSID0073376
ChEMBL: CHEMBL4451591
UNII: 3I0G2ADU1L
EC Number: 229-657-3
Nikkaji: J81.261G

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 71.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 177 · 177-179 °C (lit.)
끓는 점: 347.1 · 347.1±37.0 °C(Predicted)
밀도: 1.624 · 1.624±0.06 g/cm3(Predicted)
증기압: 0.199 Pa · 0.199Pa at 78.175℃
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: powder to crystal
산도 계수 (pKa): -2.24 · -2.24±0.25(Predicted)
색상: 밝은 노란색에서 갈색까지
수용성: 60.3 mg/L · 60.3mg/L at 25℃
InChI: InChI=1S/C6H4Cl2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey: FSGTULQLEVAYRS-UHFFFAOYSA-N
SMILES: C1(N)=CC(Cl)=C(Cl)C=C1[N+]([O-])=O
LogP: 3.31 at · 3.31 at 25℃
NIST: 4 · 4,5-Dichloro-2-nitroaniline(6641-64-1)
EPA: 4 · 4,5-Dichloro-2-nitroaniline (6641-64-1)

화학적 성질

Brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (83.7%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 08-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20509

Hazard Classes and CategoriesAcute Tox. 2 (83.7%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29214200
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39-36/37/39-22
포장분류: III
위험 등급: 6.1(b)
위험 참고 사항: Harmful
Hazard Classifications: Acute Tox. 1 DermalAcute Tox. 2 InhalationAcute Tox. 2 OralAquatic Chronic 2STOT RE 2
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials