(4-chlorophenyl)(phenyl)methanone

• ChemBase ID: 78388
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: O=C(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
• InChIKey: UGVRJVHOJNYEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(phenyl)methanone
• IUPAC Traditional name: (4-chlorophenyl)(phenyl)methanone
• Synonyms: (4-Chlorophenyl)(phenyl)methanone; 4-Chlorobenzophenone 97%; p-CHLOROBENZOPHENONE; 4-Chlorobenzophenone; 4-氯二苯甲酮

Database IDs

• CAS Number: 134-85-0
• EC Number: 205-160-7
• MDL Number: MFCD00000622
• Beilstein Number: 512043
• PubChem SID: 24892495; 162043157
• PubChem CID: 8653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0366435
• LogD (pH = 7.4): 4.0366435
• Log P: 4.0366435
• Molar Refractivity: 61.4383 cm^3
• Polarizability: 23.844728 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.); 74-77°C; 75-77°C
• Boiling Point: 195-196 °C/17 mmHg(lit.); 330-332°C; 332°C
• Flash Point: 143°C; 143°C(289°F)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H4COC6H5

DETAILS

Sigma Aldrich - C25007

Packaging
100, 500 g in poly bottle
5 g in glass bottle