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52648-04-1

Basic Information
CAS No.: 52648-04-1
Name: 1-BROMO-6-METHYLHEPTANE
Article Data: 8
Molecular Structure:
Molecular Structure of 52648-04-1 (1-BROMO-6-METHYLHEPTANE)
Formula: C8H17Br
Molecular Weight: 193.127
Synonyms: Bromo-iso-octane;
Density: 1.108 g/cm3
Boiling Point: 190.8 °C at 760 mmHg
Flash Point: 56.1 °C
PSA: 0.00000
LogP: 3.59770
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Specification

The Heptane,1-bromo-6-methyl-, with the CAS registry number 52648-04-1, is also known as Bromo-iso-octane. This chemical's molecular formula is C8H17Br and molecular weight is 193.1246. What's more, both its IUPAC name and systematic name are the same which is called 1-Bromo-6-methylheptane.

Physical properties about Heptane,1-bromo-6-methyl- are: (1)ACD/LogP: 4.68; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2135.54; (6)ACD/BCF (pH 7.4): 2135.54; (7)ACD/KOC (pH 5.5): 8411.21; (8)ACD/KOC (pH 7.4): 8411.21; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 46.8 cm3; (15)Molar Volume: 174.1 cm3; (16)Surface Tension: 27.8 dyne/cm; (17)Density: 1.108 g/cm3; (18)Flash Point: 56.1 °C; (19)Enthalpy of Vaporization: 40.95 kJ/mol; (20)Boiling Point: 190.8 °C at 760 mmHg; (21)Vapour Pressure: 0.739 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCCCCCC(C)C
(2) InChI: InChI=1/C8H17Br/c1-8(2)6-4-3-5-7-9/h8H,3-7H2,1-2H3
(3) InChIKey: BFYPQDKZLOZOLQ-UHFFFAOYAZ