1-Bromoheptane (629-04-9)

The IUPAC name of this product is 1-bromoheptane. With the CAS registry number 629-04-9, it is also named as Heptyl bromide; Heptane, 1-bromo-. The product's categories are bromine compounds; alkyl bromides; monofunctional & alpha,omega-bifunctional alkanes; monofunctional alkanes. In addition, this chemical is colorless liquid which is stable, flammable and incompatible with oxidizing agents, strong bases.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.34; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 1162.76; (6)ACD/BCF (pH 7.4): 1162.76; (7)ACD/KOC (pH 5.5): 5443.48; (8)ACD/KOC (pH 7.4): 5443.48; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.449; (13)Molar Refractivity: 42.21 cm³; (14)Molar Volume: 157.2 cm³; (15)Polarizability: 16.73×10^-24 cm³; (16)Surface Tension: 28.3 dyne/cm; (17)Enthalpy of Vaporization: 39.79 kJ/mol; (18)Vapour Pressure: 1.32 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 178.035713; (21)MonoIsotopic Mass: 178.035713; (22)Heavy Atom Count: 8.

Preparation of 1-Bromoheptane: It can be obtained by 1-fluoro-heptane with 47percent aq. HBr at 130 °C. The reaction time is 8 hours. The yield is 87%.

Uses of 1-Bromoheptane: It can be used in organic synthesis. For example: It can react with 7-hydroxy-chromen-2-one to get 7-heptyloxy-chromen-2-one. This reaction needs reagent anhydrous K₂CO₃ and solvent dimethylformamide by heating. The reaction time is 30 hours. The yield is 60%.
 

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes and respiratory system, so people should not breathe vapour and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: BrCCCCCCC;
2. InChI: InChI=1/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3.

The following are the toxicity data which has been tested.