4-(2-phenyldiazen-1-yl)benzoyl chloride

• ChemBase ID: 108855
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: ClC(=O)c1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C13H9ClN2O/c14-13(17)10-6-8-12(9-7-10)16-15-11-4-2-1-3-5-11/h1-9H
• InChIKey: RYMHZBAYPLCCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenyldiazen-1-yl)benzoyl chloride
• IUPAC Traditional name: 4-(2-phenyldiazen-1-yl)benzoyl chloride
• Synonyms: P-PHENYLAZOBENZOYL CHLORIDE; 4-(Phenylazo)benzoyl chloride; 4-苯基偶氮苯甲酰氯

Database IDs

• CAS Number: 104-24-5
• EC Number: 203-188-4
• MDL Number: MFCD00041722
• PubChem SID: 24850445; 162094500
• PubChem CID: 66910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5700507
• LogD (pH = 7.4): 4.570052
• Log P: 4.570052
• Molar Refractivity: 71.4917 cm^3
• Polarizability: 25.306 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H5N=NC6H4COCl

DETAILS

MP Biomedicals - 05208998

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 173452

Packaging
1, 5 g in glass bottle