4-pentylbenzoyl chloride

• ChemBase ID: 79462
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: O=C(c1ccc(cc1)CCCCC)Cl
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
• InChIKey: FBBRKYLXMNQFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylbenzoyl chloride
• IUPAC Traditional name: 4-pentylbenzoyl chloride
• Synonyms: 4-pentylbenzene-1-carbonyl chloride; 4-n-Amylbenzoyl chloride; 4-n-Pentylbenzoyl chloride; 4-Pentylbenzoyl chloride; 4-正戊基苯甲酰氯; 4-戊基苯甲酰氯

Database IDs

• CAS Number: 49763-65-7
• EC Number: 256-478-8
• MDL Number: MFCD00000700
• Beilstein Number: 2207887
• PubChem SID: 162044225; 24853316
• PubChem CID: 170812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4558544
• LogD (pH = 7.4): 4.4558544
• Log P: 4.4558544
• Molar Refractivity: 60.6179 cm^3
• Polarizability: 23.196424 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-145°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.034; 1.036 g/mL at 25 °C(lit.)
• Refractive Index: 1.5300; n20/D 1.53(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: 20-23-26-36/37/39-45; 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: 96%; 98%
• Linear Formula: CH3(CH2)4C6H4COCl

DETAILS

Sigma Aldrich - 222143

Packaging
5, 25 g in glass bottle