4-butylbenzoyl chloride

• ChemBase ID: 79464
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: O=C(c1ccc(cc1)CCCC)Cl
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3
• InChIKey: OUOWCSJYDCPVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzoyl chloride
• IUPAC Traditional name: 4-butylbenzoyl chloride
• Synonyms: 4-(But-1-yl)benzoyl chloride; 4-n-Butylbenzoyl chloride; 4-Butylbenzoyl chloride; 4-正丁基苯甲酰氯; 4-丁基苯甲酰氯

Database IDs

• CAS Number: 28788-62-7
• EC Number: 249-224-2
• MDL Number: MFCD00000699
• PubChem SID: 24853307; 162044227
• PubChem CID: 120049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.011286
• LogD (pH = 7.4): 4.011286
• Log P: 4.011286
• Molar Refractivity: 56.0169 cm^3
• Polarizability: 21.354942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-147°C/11mm; 155-156 °C/22 mmHg(lit.); 155-156°C/22mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.051; 1.051 g/mL at 25 °C(lit.)
• Refractive Index: 1.5351; n20/D 1.5351(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; 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; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: 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
• 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: 97%; 98%
• Linear Formula: CH3(CH2)3C6H4COCl

DETAILS

Sigma Aldrich - 222038

Packaging
5, 25 g in glass bottle