2-phenylbutanoyl chloride

• ChemBase ID: 80908
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: O=C(C(c1ccccc1)CC)Cl
• Canonical SMILES: CCC(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
• InChIKey: QGXMHCMPIAYMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanoyl chloride
• IUPAC Traditional name: 2-phenylbutanoyl chloride
• Synonyms: 2-Phenylbutyryl chloride; 2-PHENYLBUTYRYL CHLORIDE; 2-Phenylbutanoyl chloride; 2-苯基丁酰氯

Database IDs

• CAS Number: 36854-57-6
• EC Number: 253-241-0
• MDL Number: MFCD00018811
• Beilstein Number: 2045209
• PubChem SID: 24861697; 162068027
• PubChem CID: 98173

CALCULATED PROPERTIES

• Acid pKa: 16.447607
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1318786
• LogD (pH = 7.4): 3.1318786
• Log P: 3.1318786
• Molar Refractivity: 50.3996 cm^3
• Polarizability: 19.616407 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-125 °C/20 mmHg(lit.); 143-145°C/15mm; 143-145°C/15mm
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.093; 1.093 g/mL at 25 °C(lit.)
• Refractive Index: 1.5170; n20/D 1.516(lit.)

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3265 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: C2H5CH(C6H5)COCl

DETAILS

MP Biomedicals - 05221398

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 349666

Packaging
5 mL in glass bottle