4,5-디클로로-2-니트로페놀

4,5-Dichloro-2-nitrophenol

HCID 38248CAS 39224-65-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1cc(Cl)c(Cl)cc1O
InChIKey: CEFFUJIHZMPDID-UHFFFAOYSA-N
분자식: C6H3Cl2NO3
평균 분자량: 208 g/mol
단동위원소 질량: 206.9489983

이름 및 식별자

우선 이름: 4,5-Dichloro-2-nitrophenol
IUPAC: 4,5-dichloro-2-nitrophenol
현지명: 4,5-디클로로-2-니트로페놀
영어명: 4,5-DICHLORO-2-NITROPHENOL
분자식: C6H3Cl2NO3
분자량: 208

이름 및 동의어

4,5-DICHLORO-2-NITROPHENOL39224-65-2DTXSID10192485RefChem:96454DTXCID20114976639-428-3Phenol, 4,5-dichloro-2-nitro-MFCD0983617045-Dichloro-2-nitrophenol3,4-dichloro-6-nitrophenolSCHEMBL3051094,5-dichloro-2-nitro-phenol

이름 더 보기

4,5-디클로로-2-니트로페놀,5-Dichloro-2-nitrophenol

CL9439AKOS007929976PS-31075-Dichloro-2-nitrophenol4,5-Dichloro-2-nitrophenol 98%PBA22465SBB055238AC-28573

데이터베이스 식별자

CAS: 39224-65-2
PubChem CID: 38248
DTXSID: DTXSID10192485
EC Number: 639-428-3
Nikkaji: J1.568.745B

물성

구조 계산 물성

XLogP: 3
극성 표면적: 66.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 184

물리화학적 성질

녹는점: 82 · 82-82.5℃
끓는 점: 274 · 274.0±35.0 °C(Predicted)
밀도: 1.682 · 1.682±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 결정질 고체
산도 계수 (pKa): 5.31 · 5.31±0.27(Predicted)
색상: Lemon / yellow
InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
InChIKey: CEFFUJIHZMPDID-UHFFFAOYSA-N
SMILES: C1(O)=CC(Cl)=C(Cl)C=C1[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2908990000

화학 및 산업

응용 분야

용도4,5-Dichloro-2-nitrophenol is used in the synthesis of dimethylpropanthioates as CETP inhibitors. Also used in the improved synthesis of hydroxyindoles.