基本情報
- CAS
100-29-8- 標準SMILES
CCOc1ccc([N+](=O)[O-])cc1- InChIKey
NWPKEYHUZKMWKJ-UHFFFAOYSA-N- 分子式
- C8H9NO3
- 平均分子量
- 167.16 g/mol
- 単同位体質量
- 167.05824315
名称と識別子
- 優先名称
- 4-Nitrophenetol
- IUPAC
- 1-ethoxy-4-nitrobenzene
- 現地名
- 4-ニトロフェネトール
- 英語名
- 4-NITROPHENETOLE
- 分子式
- C8H9NO3
- 分子量
- 167.16
名称と別名
4-Nitrophenetolpara-nitrophenetolRefChem:1000761-ethyl-4-nitrophenyl ether4-NITROPHENETOLE1-Ethoxy-4-nitrobenzenep-Nitrophenetole100-29-8Phenetole, p-nitro-Benzene, 1-ethoxy-4-nitro-p-Ethoxynitrobenzenep-Nitrophenetol
名称をさらに表示
4-ニトロフェネトール1-エトキシ-4-ニトロベンゼン4-ニトロフェニルエチルエーテルp-ニトロフェネトール1-ニトロ-4-エトキシベンゼン4-エトキシ1-ニトロベンゼン4-ニトロ-1-エトキシベンゼンエチル(4-ニトロフェニル)エーテルエチル4-ニトロフェニルエーテル4-ニトロフェネトル4-エトキシ-1-ニトロベンゼン4-Nitrophenylethyletherp-Nitrophenylethyletherp-nitro-phenetolPARA-NITROPHENETOLE
4-EthoxynitrobenzeneEthyl p-nitrophenyl ether4-ethoxy-1-nitrobenzeneNSC 9812DTXSID70266551-ethoxy-4-nitro-benzeneO0A69I1MCUNSC-9812
データベース識別子
- CAS
100-29-8- PubChem CID
- 7495
- DTXSID
DTXSID7026655- ChEMBL
CHEMBL3182742- UNII
- O0A69I1MCU
- EC Number
- 202-837-9
- Nikkaji
- J47.827J
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 55.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 147
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesDiamagnetic susceptibility
LogP2.53
Density1.1176 AT 100 °C/4 °C
Color/FormPRISMS FROM ALCOHOL, WATER OR ETHER
SolubilitySLIGHTLY SOL IN WATER, ALCOHOL; SOL IN HOT PETROLEUM ETHER; VERY SOL IN HOT ALCOHOL, DIETHYL ETHER; SOL IN ALL PROPORTIONS IN ACETONE, BENZENE
Flash Point90 °C
Boiling Point283 °C
Melting Point60 °C
Vapor Pressure0.00623 [mmHg]
Physical DescriptionSolid; [Hawley] Deep brown crystals; [MSDSonline]
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] Causes somnolence, liver injury, and anesthesia after lethal doses in rats; [RTECS] May cause irritation; May be harmful by ingestion, inhalation, or skin absorption; [Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Non-Human Toxicity Excerpts
WHEN ADDED TO FOOD OF LARVAL & IMAGO DROSOPHILA, IT INCR INCIDENCE OF DOMINANT LETHAL MUTATIONS AMONG OFFSPRING & INCR PERCENTAGE OF UNFERTILIZED EGGS. ORAL ADMIN TO RATS INCR INCIDENCE OF CHROMOSOMAL FRAGMENTATION, BRIDGING & REARRANGEMENT IN LIVER CELLS.
Environmental Water ConcentrationsPREVIOUSLY RECOMMENDED MAX PERMISSIBLE LIMITS IN DRINKING WATER APPARENTLY SHOULD BE REVISED DOWNWARD.
安全データ
- tsca
- TSCA listed
- rtecs
- DA0600000
- hs_code
- 29093090
- 化審法
- (3)-783
化学と産業
薬理情報
Absorption, Distribution and Excretion
RADIOACTIVE LABEL FROM ETHYL-(14)C-P-NITROPHENETOLE WAS BOUND IN VITRO TO BOVINE PLASMA ALBUMIN, SALMON SPERM DNA & YEAST RNA. RAT LIVER MICROSOMAL HYDROXYLATING SYSTEM INCR EXTENT OF BINDING & MICROSOMAL FRACTIONS FROM RATS TREATED WITH 3-METHYLCHOLANTHRENE FURTHER INCR BINDING.
用途と製造
Uses
Used as an intermediate in the production of aniline dyes; [HSDB]
INTERMEDIATE IN PRODUCTION OF ANILINE DYES; AS A SUBSTRATE FOR CYTOCHROME P-450 MIXED-FUNCTION OXIDASES
General Manufacturing InformationBenzene, 1-ethoxy-4-nitro-: INACTIVE
応用分野
使用Dyes and other intermediates.
上流・下流製品情報
上流原料
下流製品
サプライヤー6 社
上海辅欣医药科技有限公司
関連反応
3 件
化合物ノート
読み込み中…