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

• ChemBase ID: 145598
• Molecular Formular: C14H10ClNO3
• Molecular Mass: 275.6871
• Monoisotopic Mass: 275.03492087
• SMILES: Cc1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H10ClNO3/c1-9-2-4-10(5-3-9)14(17)11-6-7-12(15)13(8-11)16(18)19/h2-8H,1H3
• InChIKey: ZRCRGBZPAADXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)(4-methylphenyl)methanone
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)(4-methylphenyl)methanone
• Synonyms: 4-Chloro-4′-methyl-3-nitrobenzophenone; 4-氯-4′-甲基-3-硝基二苯甲酮

Database IDs

• CAS Number: 40306-24-9
• MDL Number: MFCD02660691
• PubChem SID: 24878021; 162239803
• PubChem CID: 838862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.490049
• LogD (pH = 7.4): 4.490049
• Log P: 4.490049
• Molar Refractivity: 73.8042 cm^3
• Polarizability: 27.524853 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °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: CH3C6H4COC6H3(Cl)NO2

DETAILS

Sigma Aldrich - 534188

Packaging
25 g in glass bottle