4-(heptyloxy)benzoyl chloride

• ChemBase ID: 138212
• Molecular Formular: C14H19ClO2
• Molecular Mass: 254.75246
• Monoisotopic Mass: 254.10735753
• SMILES: CCCCCCCOc1ccc(cc1)C(=O)Cl
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C14H19ClO2/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3
• InChIKey: OTHIDQZVUQAMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptyloxy)benzoyl chloride
• IUPAC Traditional name: 4-(heptyloxy)benzoyl chloride
• Synonyms: 4-(Heptyloxy)benzoyl chloride; 4-庚氧基苯甲酰氯

Database IDs

• CAS Number: 40782-54-5
• EC Number: 255-077-5
• MDL Number: MFCD00000691
• PubChem SID: 162232470
• PubChem CID: 2724182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.664092
• LogD (pH = 7.4): 4.664092
• Log P: 4.664092
• Molar Refractivity: 71.3125 cm^3
• Polarizability: 27.63511 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 226-227 °C/30 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.061 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: 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: 99%
• Linear Formula: CH3(CH2)6OC6H4COCl

DETAILS

Sigma Aldrich - 222062

Packaging
5 g in glass bottle