3-phenylbenzoyl chloride

• ChemBase ID: 143196
• Molecular Formular: C13H9ClO
• Molecular Mass: 216.66296
• Monoisotopic Mass: 216.03419259
• SMILES: c1ccc(cc1)c1cccc(c1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H9ClO/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
• InChIKey: FJAFGSULCGOKPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbenzoyl chloride
• IUPAC Traditional name: 3-phenylbenzoyl chloride
• Synonyms: Biphenyl-3-carbonyl chloride; 联苯-3-甲酰氯

Database IDs

• CAS Number: 42498-44-2
• MDL Number: MFCD03789030
• PubChem SID: 162237417
• PubChem CID: 2756666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8113837
• LogD (pH = 7.4): 3.8113837
• Log P: 3.8113837
• Molar Refractivity: 62.3089 cm^3
• Polarizability: 25.046272 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.213 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-51
• Safety Statements: 53-26-36/37/39-43-45-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H9ClO

DETAILS

Sigma Aldrich - 709913

Packaging
1 g in glass bottle