4-butoxybenzoyl chloride

• ChemBase ID: 56640
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(=O)(c1ccc(cc1)OCCCC)Cl
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C11H13ClO2/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
• InChIKey: KMGCTFHTBKBITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxybenzoyl chloride
• IUPAC Traditional name: 4-butoxybenzoyl chloride
• Synonyms: 4-Butoxybenzoyl chloride; 4-Butoxybenzoyl chloride; 4-n-Butoxybenzoyl chloride; 4-丁氧基苯甲酰氯; 4-正丁氧基苯甲酰氯

Database IDs

• CAS Number: 33863-86-4
• EC Number: 251-703-6
• MDL Number: MFCD00000689
• Beilstein Number: 957203
• PubChem SID: 24853308; 162061403
• PubChem CID: 118561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3303862
• LogD (pH = 7.4): 3.3303862
• Log P: 3.3303862
• Molar Refractivity: 57.5095 cm^3
• Polarizability: 22.119734 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C/8 mmHg(lit.); 161-162°C/9mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.121; 1.122 g/mL at 25 °C(lit.)
• Refractive Index: 1.5495; n20/D 1.5495(lit.)

Safety Information

• Storage Warning: IRRITANT; 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: false; 否
• 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: 98%; 99%
• Linear Formula: CH3(CH2)3OC6H4COCl

DETAILS

Sigma Aldrich - 222046

Packaging
5 g in glass bottle