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7-Bromoheptanoic acid

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Name

7-Bromoheptanoic acid

EINECS 250-225-5
CAS No. 30515-28-7 Density 1.376 g/cm3
PSA 37.30000 LogP 2.41640
Solubility N/A Melting Point 136-138 °C
Formula C7H13BrO2 Boiling Point 280.7 °C at 760 mmHg
Molecular Weight 209.083 Flash Point 123.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 30515-28-7 (7-Bromoheptanoic acid) Hazard Symbols IrritantXi
Synonyms

Enanthic acid, z-bromo- (4CI);w-Bromoheptanoic acid;

Article Data 34

7-Bromoheptanoic acid 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%. 


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%. 

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

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