2-chloro-2,2-diphenylacetyl chloride

• ChemBase ID: 145301
• Molecular Formular: C14H10Cl2O
• Molecular Mass: 265.1346
• Monoisotopic Mass: 264.0108703
• SMILES: c1ccc(cc1)C(c1ccccc1)(C(=O)Cl)Cl
• Canonical SMILES: ClC(=O)C(c1ccccc1)(c1ccccc1)Cl
• InChI: InChI=1S/C14H10Cl2O/c15-13(17)14(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
• InChIKey: NFHKZAUDRWRXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-diphenylacetyl chloride
• IUPAC Traditional name: 2-chloro-2,2-diphenylacetyl chloride
• Synonyms: 2-Chloro-2,2-diphenylacetyl chloride; 2-氯-2,2-二苯基乙酰氯

Database IDs

• CAS Number: 2902-98-9
• EC Number: 220-798-6
• MDL Number: MFCD00000815
• PubChem SID: 24892658; 162239508
• PubChem CID: 17941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4454684
• LogD (pH = 7.4): 4.4454684
• Log P: 4.4454684
• Molar Refractivity: 70.3916 cm^3
• Polarizability: 27.349169 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.)
• Boiling Point: 193 °C/27 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: AO6490000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClC(C6H5)2COCl

DETAILS

Sigma Aldrich - C39288

Packaging
5, 25, 100 g in glass bottle