2-chloro-6-nitro-3-phenoxyaniline

• ChemBase ID: 158007
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: c1ccc(cc1)Oc1ccc(c(c1Cl)N)[N+](=O)[O-]
• Canonical SMILES: Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1
• InChI: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2
• InChIKey: DDBMQDADIHOWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitro-3-phenoxyaniline
• IUPAC Traditional name: aclonifen
• Synonyms: 2-Chloro-6-nitro-3-phenoxyaniline; Aclonifen; 2-氯-6-硝基-3-苯氧基苯胺; 苯草醚

Database IDs

• CAS Number: 74070-46-5
• EC Number: 277-704-1
• MDL Number: MFCD00143542
• Beilstein Number: 8321574
• PubChem SID: 162252143; 24862864
• PubChem CID: 92389

CALCULATED PROPERTIES

• Acid pKa: 13.406349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.838636
• LogD (pH = 7.4): 3.8386354
• Log P: 3.838636
• Molar Refractivity: 69.1287 cm^3
• Polarizability: 25.603577 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CX9858650
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H9ClN2O3

DETAILS

Sigma Aldrich - 36792

Legal Information
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