4-heptylbenzoyl chloride

• ChemBase ID: 73765
• Molecular Formular: C14H19ClO
• Molecular Mass: 238.75306
• Monoisotopic Mass: 238.11244291
• SMILES: ClC(=O)c1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3
• InChIKey: WHTFLTOKFXTJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-heptylbenzoyl chloride
• IUPAC Traditional name: 4-heptylbenzoyl chloride
• Synonyms: 4-n-Heptylbenzoyl chloride 95%+; 4-Heptylbenzoyl chloride; 4-n-Heptylbenzoyl chloride; 4-正庚基苯甲酰氯

Database IDs

• CAS Number: 50606-96-7
• EC Number: 256-648-1
• MDL Number: MFCD00000702
• Beilstein Number: 2092107
• PubChem SID: 162038684; 24853309
• PubChem CID: 170864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3449917
• LogD (pH = 7.4): 5.3449917
• Log P: 5.3449917
• Molar Refractivity: 69.8199 cm^3
• Polarizability: 26.881472 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 196°C/40mm; 208-211°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.002 g/mL at 25 °C(lit.); 1.03
• Refractive Index: 1.5218; n20/D 1.5218(lit.)

Safety Information

• Storage Warning: Corrosive; 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%; 99%
• Linear Formula: CH3(CH2)6C6H4COCl

DETAILS

Sigma Aldrich - 222054

Packaging
5 g in glass bottle