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999-06-4

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Basic Information
CAS No.: 999-06-4
Name: 4-BROMOOCTANE
Article Data: 11
Molecular Structure:
Molecular Structure of 999-06-4 (4-BROMOOCTANE)
Formula: C8H17Br
Molecular Weight: 193.127
Synonyms: 4-Bromooctane;4-Octyl bromide;
EINECS: 213-655-4
Density: 1.108 g/cm3
Boiling Point: 190.8 °C at 760 mmHg
Flash Point: 56.1 °C
PSA: 0.00000
LogP: 3.74020
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Specification

The Octane, 4-bromo- is an organic compound with the formula C8H17Br. The IUPAC name of this chemical is 4-bromooctane. With the CAS registry number 999-06-4, it is also named as 4-bromo-octan.

Physical properties about Octane, 4-bromo- are: (1)ACD/LogP: 4.68; (2)ACD/LogD (pH 5.5): 4.68; (3)ACD/LogD (pH 7.4): 4.68; (4)ACD/BCF (pH 5.5): 2135.54; (5)ACD/BCF (pH 7.4): 2135.54; (6)ACD/KOC (pH 5.5): 8411.21; (7)ACD/KOC (pH 7.4): 8411.21; (8)#Freely Rotating Bonds: 5; (9)Index of Refraction: 1.45; (10)Molar Refractivity: 46.8 cm3; (11)Molar Volume: 174.1 cm3; (12)Polarizability: 18.55×10-24cm3; (13)Surface Tension: 27.8 dyne/cm; (14)Density: 1.108 g/cm3; (15)Flash Point: 56.1 °C; (16)Enthalpy of Vaporization: 40.95 kJ/mol; (17)Boiling Point: 190.8 °C at 760 mmHg; (18)Vapour Pressure: 0.739 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(CCC)CCCC
(2)InChI: InChI=1/C8H17Br/c1-3-5-7-8(9)6-4-2/h8H,3-7H2,1-2H3
(3)InChIKey: FDODEDHSASFCSW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H17Br/c1-3-5-7-8(9)6-4-2/h8H,3-7H2,1-2H3
(5)Std. InChIKey: FDODEDHSASFCSW-UHFFFAOYSA-N