2-chloro-1-(4-chlorophenoxy)-4-nitrobenzene

• ChemBase ID: 84512
• Molecular Formular: C12H7Cl2NO3
• Molecular Mass: 284.09488
• Monoisotopic Mass: 282.98029845
• SMILES: [N+](=O)(c1ccc(c(c1)Cl)Oc1ccc(cc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H7Cl2NO3/c13-8-1-4-10(5-2-8)18-12-6-3-9(15(16)17)7-11(12)14/h1-7H
• InChIKey: RTCVXHVOOYCYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-chlorophenoxy)-4-nitrobenzene
• IUPAC Traditional name: 2-chloro-1-(4-chlorophenoxy)-4-nitrobenzene
• Synonyms: 2-chloro-1-(4-chlorophenoxy)-4-nitrobenzene; 3-Chloro-4-(4-chlorophenoxy)nitrobenzene; 3-氯-4-(4-氯苯氧基)硝基苯

Database IDs

• CAS Number: 22544-07-6
• EC Number: 245-071-0
• MDL Number: MFCD00204156
• PubChem SID: 162071628; 24879923
• PubChem CID: 89751

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: 69.2331 cm^3
• Polarizability: 26.35753 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3NO2ClOC6H4Cl