CAS No.54005-84-4,Heptanal, 7-bromo- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54005-84-4
Name:	Heptanal, 7-bromo-
Article Data:	20

Formula:	C₇H₁₃BrO
Molecular Weight:	193.084
Synonyms:	7-Bromoheptanal;
Density:	1.249 g/cm³
Boiling Point:	222.279 °C at 760 mmHg
Flash Point:	52.093 °C
PSA:	17.07000
LogP:	2.53070

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Specification

The chemical with CAS registry number of 54005-84-4 is known as Heptanal, 7-bromo-. The systematic name is 7-Bromoheptanal. In addition, the formula is C₇H₁₃BrO and the molecular weight is 193.08.

Physical properties about Heptanal, 7-bromo- are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 37; (6)ACD/BCF (pH 7.4): 37; (7)ACD/KOC (pH 5.5): 459; (8)ACD/KOC (pH 7.4): 459; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.461; (13)Molar Refractivity: 42.398 cm³; (14)Molar Volume: 154.583 cm³; (15)Surface Tension: 33.417 dyne/cm; (16)Density: 1.249 g/cm³; (17)Flash Point: 52.093 °C; (18)Enthalpy of Vaporization: 45.874 kJ/mol; (19)Boiling Point: 222.279 °C at 760 mmHg; (20)Vapour Pressure: 0.102 mmHg at 25 °C.

Preparation of Heptanal, 7-bromo-: it is prepared by reaction of 7-bromo-heptan-1-ol. The reaction needs reagent pyridinium chlorochromate and solvent CH₂Cl₂ with other condition of heating for 1.5 hours. The yield is about 98%.

Heptanal, 7-bromo- is prepared by reaction of 7-bromo-heptan-1-ol.

Uses of Heptanal, 7-bromo-: it is used to produce 7-bromo-1,1-difluoro-heptane. The reaction occurs with reagent DAST and solvent CCl₄ at 20 °C for 7 hours. The yield is about 72.5%.

Heptanal, 7-bromo- is used to produce 7-bromo-1,1-difluoro-heptane.

You can still convert the following datas into molecular structure:
1. SMILES: BrCCCCCCC=O
2. InChI: InChI=1/C7H13BrO/c8-6-4-2-1-3-5-7-9/h7H,1-6H2
3. InChIKey: UXHBEJHWPUSRJH-UHFFFAOYAU