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| CAS No.: | 2528-61-2 |
|---|---|
| Name: | Heptanoyl chloride |
| Molecular Structure: | |
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|
|
| Formula: | C7H13ClO |
| Molecular Weight: | 148.633 |
| Synonyms: | Enanthoylchloride;Enanthic chloride;Heptanoic acid chloride;n-Heptanoyl chloride;AC1Q2VTK; |
| EINECS: | 219-775-3 |
| Density: | 0.974 g/cm3 |
| Melting Point: | -84 °C |
| Boiling Point: | 174.4 °C at 760 mmHg |
| Flash Point: | 67.7 °C |
| Solubility: | Reacts with water |
| Appearance: | Clear colorless to light yellow liquid |
| Hazard Symbols: |
 T+,  C
|
| Risk Codes: | 26-34-37 |
| Safety: | 26-36/37/39-38-45-25 |
| Transport Information: | UN 2920 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 2.72220 |
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Specification
The Heptanoyl chloride with CAS registry number of 2528-61-2 is also known as Heptanoic acid chloride. The IUPAC name and product name are the same. It belongs to product categories of Acid Chlorides. Its EINECS registry number is 219-775-3. In addition, the formula is C7H13ClO and the molecular weight is 148.63. This chemical is a clear colorless to light yellow liquid that at very low levels cause damage to health and may destroy living tissue on contact. It will react with water and should be sealed in cool, dry place away from oxidants, water, alkali. What's more, this chemical is used as liquid crystal intermediate and for organic synthesis.
Physical properties about Heptanoyl chloride are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 136.97; (6)ACD/BCF (pH 7.4): 136.97; (7)ACD/KOC (pH 5.5): 1177.63; (8)ACD/KOC (pH 7.4): 1177.63; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.429; (13)Molar Refractivity: 39.35 cm3; (14)Molar Volume: 152.5 cm3; (15)Surface Tension: 29 dyne/cm; (16)Density: 0.974 g/cm3; (17)Flash Point: 67.7 °C; (18)Enthalpy of Vaporization: 41.07 kJ/mol; (19)Boiling Point: 174.4 °C at 760 mmHg; (20)Vapour Pressure: 1.21 mmHg at 25 °C.
Preparation of Heptanoyl chloride: it is prepared by reaction of heptane with thionyl chloride. It also can be prepared by reaction of heptanoic acid. The reaction needs reagent SOCl2 at the temperature of 80 °C for 5 hours. The yield is about 56.3 %.
Uses of Heptanoyl chloride: it is used to produce 1-fluoren-2-yl-heptan-1-one by reaction with fluorene. The reaction occurs with reagent AlCl3 and solvent CH2Cl2 with other condition ambient temperature. The yield is about 78 %.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to respiratory system, very toxic by inhalation and it causes burns. During using it, wear suitable protective clothing, gloves and eye/face protection. Avoid contact with eyes. Wear suitable respiratory equipment to prevent insufficient ventilation. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCCCCCC(=O)Cl
2. InChI: InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
3. InChIKey: UCVODTZQZHMTPN-UHFFFAOYSA-N