2,4-dichloro-1-(4-nitrophenoxy)benzene

• ChemBase ID: 83988
• Molecular Formular: C12H7Cl2NO3
• Molecular Mass: 284.09488
• Monoisotopic Mass: 282.98029845
• SMILES: [N+](=O)(c1ccc(cc1)Oc1ccc(cc1Cl)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H
• InChIKey: XITQUSLLOSKDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-(4-nitrophenoxy)benzene
• IUPAC Traditional name: nitrofen
• Synonyms: Nitrofen; 2,4-dichloro-1-(4-nitrophenoxy)benzene; 2',4'-Dichloro-4-nitrodiphenyl ether; 4-(2,4-Dichlorophenoxy)nitrobenzenene; 2,4-Dichloro-1-(4-nitrophenoxy)benzene; Nitrophen; Nitrofene; 2,4-Dichlorophenyl 4-nitrophenyl ether; Nitrofen; 2,4-二氯苯基-4'-硝基苯基醚; 除草醚; 2,4-二氯-1-(4-硝基苯氧基)苯

Database IDs

• CAS Number: 1836-75-5
• EC Number: 217-406-0
• MDL Number: MFCD00128026
• Beilstein Number: 1887356
• Merck Index: 146598
• PubChem SID: 24860174; 24899217; 162071104
• PubChem CID: 15787
• Chemspider ID: 15010
• Wikipedia Title: Nitrofen

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6216063
• LogD (pH = 7.4): 4.6216063
• Log P: 4.6216063
• Molar Refractivity: 68.2289 cm^3
• Polarizability: 26.357054 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.7-1.2 mg/L at 22 oC in water
• Apperance: Colorless, crystalline solid
• Melting Point: 64-71 oC (technical); 68-71°C; 69-72 °C
• Density: 1.80 g/cm^3 at 83 oC

Safety Information

• RTECS: KN8400000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 45-61-22-50/53
• Safety Statements: 53-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350-H360D-H410; H350-H360-H400-H410-H302
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P281-P273-P301+P312-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C12H7Cl2NO3

DETAILS

Sigma Aldrich - 33374

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
Legal Information
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