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49628-52-6

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Basic Information
CAS No.: 49628-52-6
Name: alfa-Bromoisovalericacid
Article Data: 20
Molecular Structure:
Molecular Structure of 49628-52-6 (alfa-Bromoisovalericacid)
Formula: C6H11BrO2
Molecular Weight: 195.056
Synonyms: Pentanoicacid, 2-bromo-4-methyl-, (?à)-;(?à)-2-Bromoisocapronic acid;(?à)-a-Bromoisohexanoic acid;2-Bromo-4-methylpentanoic acid;2-Bromoisocaproic acid;dl-a-Bromo-g-methylvalericacid;dl-a-Bromoisocaproic acid;a-Bromo-g-methylvaleric acid;a-Bromoisocaproic acid;
Density: 1.432 g/cm3
Boiling Point: 240.5 °C at 760 mmHg
Flash Point: 99.3 °C
PSA: 37.30000
LogP: 1.88060
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Specification

The CAS register number of Pentanoic acid,2-bromo-4-methyl- is 49628-52-6. It also can be called as 2-Bromoisocaproic acid and the IUPAC name about this chemical is 2-bromo-4-methylpentanoic acid. The molecular formula about this chemical is C6H11BrO2 and the molecular weight is 195.05434.

Physical properties about Pentanoic acid,2-bromo-4-methyl- are: (1)ACD/LogP: 2.26; (2)ACD/LogD (pH 5.5): -0.24; (3)ACD/LogD (pH 7.4): -1.4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.28; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.485; (13)Molar Refractivity: 39.05 cm3; (14)Molar Volume: 136.1 cm3; (15)Polarizability: 15.48x10-24cm3; (16)Surface Tension: 38.7 dyne/cm; (17)Density: 1.432 g/cm3; (18)Flash Point: 99.3 °C; (19)Enthalpy of Vaporization: 52.58 kJ/mol; (20)Boiling Point: 240.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0126 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)O)CC(C)C
(2)InChI: InChI=1/C6H11BrO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)
(3)InChIKey: NNFDHJQLIFECSR-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C6H11BrO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)
(5)Std. InChIKey: NNFDHJQLIFECSR-UHFFFAOYSA-N