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| CAS No.: | 30515-28-7 |
|---|---|
| Name: | 7-Bromoheptanoic acid |
| Article Data: | 34 |
| Molecular Structure: | |
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|
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| Formula: | C7H13BrO2 |
| Molecular Weight: | 209.083 |
| Synonyms: | Enanthic acid, z-bromo- (4CI);w-Bromoheptanoic acid; |
| EINECS: | 250-225-5 |
| Density: | 1.376 g/cm3 |
| Melting Point: | 136-138 °C |
| Boiling Point: | 280.7 °C at 760 mmHg |
| Flash Point: | 123.6 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 37.30000 |
| LogP: | 2.41640 |
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Specification
The Heptanoic acid, 7-bromo-, with the CAS registry number 30515-28-7 and EINECS registry number 250-225-5, has the systematic name and IUPAC name of 7-bromoheptanoic acid. It belongs to the product category of Organic acids. And the molecular formula of the chemical is C7H13BrO2.
The characteristics of Heptanoic acid, 7-bromo- are as followings: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 4.48; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 59.7; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 43.77 cm3; (15)Molar Volume: 151.8 cm3; (16)Polarizability: 17.35×10-24cm3; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.376 g/cm3; (19)Flash Point: 123.6 °C; (20)Enthalpy of Vaporization: 57.17 kJ/mol; (21)Boiling Point: 280.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000985 mmHg at 25°C.
Preparation of 7-bromo-heptanoic acid ethyl ester: This chemical can be prepared by 7-bromo-heptanoic acid ethyl ester. The reaction will need reagent aq. LiOH, and the menstruum methanol and tetrahydrofuran. The reaction time is 4 hours with heating, and the yield is about 66%.
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Uses of 7-bromo-heptanoic acid ethyl ester: It can react with ethynylsodium to produce non-8-ynoic acid. This reaction will need reagent liquid NH3, and the menstruum diethyl ether. The reaction time is 6 hours, and the yield is about 71%.
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Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCCCCCCC(=O)O
(2)InChI: InChI=1/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
(3)InChIKey: JLPQXFFMVVPIRW-UHFFFAOYAR