2-phenylacetyl chloride

• ChemBase ID: 79581
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: O=C(Cc1ccccc1)Cl
• Canonical SMILES: ClC(=O)Cc1ccccc1
• InChI: InChI=1S/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: VMZCDNSFRSVYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylacetyl chloride
• IUPAC Traditional name: phenylacetyl chloride
• Synonyms: Phenylacetyl chloride; 2-phenylacetyl chloride; Phenylacetyl chloride; 苯乙酰氯

Database IDs

• CAS Number: 103-80-0
• EC Number: 203-146-5
• MDL Number: MFCD00000729
• Beilstein Number: 742254
• PubChem SID: 24898236; 162044344; 24887236
• PubChem CID: 7679

CALCULATED PROPERTIES

• Acid pKa: 15.349497
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1443238
• LogD (pH = 7.4): 2.1443238
• Log P: 2.1443238
• Molar Refractivity: 41.2241 cm^3
• Polarizability: 15.938035 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225°C; 94-95 °C/12 mmHg(lit.); 94-95°C/12mm
• Flash Point: 102 °C; 102°C; 102°C(215°F); 215.6 °F
• Density: 1.167 g/mL at 20 °C; 1.168; 1.169 g/mL at 25 °C(lit.)
• Refractive Index: 1.5325; n20/D 1.5325(lit.); n20/D 1.533

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2577; UN2577
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2577 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 98%
• Grade: purum
• Linear Formula: C6H5CH2COCl

DETAILS

Sigma Aldrich - P16753

Packaging
5, 100, 500 g in glass bottle