4-hexylbenzoyl chloride

• ChemBase ID: 79463
• Molecular Formular: C13H17ClO
• Molecular Mass: 224.72648
• Monoisotopic Mass: 224.09679284
• SMILES: O=C(c1ccc(cc1)CCCCCC)Cl
• Canonical SMILES: CCCCCCc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3
• InChIKey: XRAHLPNMIIAEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hexylbenzoyl chloride
• IUPAC Traditional name: 4-hexylbenzoyl chloride
• Synonyms: 4-hexylbenzene-1-carbonyl chloride; 4-Hexylbenzoyl chloride; 4-n-Hexylbenzoyl chloride; 4-己基苯甲酰氯; 4-正己基苯甲酰氯

Database IDs

• CAS Number: 50606-95-6
• EC Number: 256-647-6
• MDL Number: MFCD00000701
• Beilstein Number: 2208938
• PubChem SID: 162044226; 24853311
• PubChem CID: 170863

CALCULATED PROPERTIES

• Log P: 4.900423
• Molar Refractivity: 65.2189 cm^3
• Polarizability: 25.038647 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.900423
• LogD (pH = 7.4): 4.900423

PROPERTIES

Physical Property

• Boiling Point: 176-177°C/22mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.029; 1.029 g/mL at 25 °C(lit.)
• Refractive Index: 1.5256; n20/D 1.5256(lit.)

Safety Information

• Storage Warning: 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: 26-36/37/39-45
• TSCA Listed: 是
• 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: CH3(CH2)5C6H4COCl

DETAILS

Sigma Aldrich - 222097

Packaging
5, 25 g in glass bottle