(4-chloro-3-nitrophenyl)(4-chlorophenyl)methanone

• ChemBase ID: 139897
• Molecular Formular: C13H7Cl2NO3
• Molecular Mass: 296.10558
• Monoisotopic Mass: 294.98029845
• SMILES: c1cc(ccc1C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H7Cl2NO3/c14-10-4-1-8(2-5-10)13(17)9-3-6-11(15)12(7-9)16(18)19/h1-7H
• InChIKey: ZUFPZMPLEYZRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)(4-chlorophenyl)methanone
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)(4-chlorophenyl)methanone
• Synonyms: (4-Chloro-3-nitro-phenyl)-(4-chloro-phenyl)-methanone; 4,4′-Dichloro-3-nitrobenzophenone; (4-氯-3-硝基苯基)-(4-氯苯基)-甲酮; 4,4'-二氯-3-硝基二苯甲酮

Database IDs

• CAS Number: 31431-17-1
• MDL Number: MFCD02660665
• PubChem SID: 24878022; 162234144
• PubChem CID: 689089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5806723
• LogD (pH = 7.4): 4.5806723
• Log P: 4.5806723
• Molar Refractivity: 73.5678 cm^3
• Polarizability: 27.690697 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °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: ClC6H4COC6H3(Cl)NO2

DETAILS

Sigma Aldrich - 534196

Packaging
25 g in glass bottle