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69094-16-2

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Basic Information
CAS No.: 69094-16-2
Name: 3-BROMO-3-NITRO-2,4-PENTANEDIOL
Article Data: 2
Molecular Structure:
Molecular Structure of 69094-16-2 (3-BROMO-3-NITRO-2,4-PENTANEDIOL)
Formula: C5H10BrNO4
Molecular Weight: 228.043
Synonyms: 3-Bromo-3-nitro-2,4-pentanediol;3-Bromo-1,3,5-trideoxy-3-nitropentitol;
Density: 1.717 g/cm3
Boiling Point: 332.827 °C at 760 mmHg
Flash Point: 155.089 °C
PSA: 86.28000
LogP: 0.63910
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Specification

The 2,4-Pentanediol,3-bromo-3-nitro-, with the CAS registry number 69094-16-2, is also known as 3-Bromo-3-nitro-2,4-pentanediol. This chemical's molecular formula is C5H10BrNO4 and molecular weight is 228.04. What's more, its systematic name is 3-bromo-1,3,5-trideoxy-3-nitropentitol.

Physical properties of 2,4-Pentanediol,3-bromo-3-nitro- are: (1)ACD/LogP: 1.86; (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): 40; (6)ACD/BCF (pH 7.4): 40; (7)ACD/KOC (pH 5.5): 491; (8)ACD/KOC (pH 7.4): 491; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 86.28 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 41.921 cm3; (15)Molar Volume: 132.843 cm3; (16)Polarizability: 16.619×10-24cm3; (17)Surface Tension: 57.044 dyne/cm; (18)Density: 1.717 g/cm3; (19)Flash Point: 155.089 °C; (20)Enthalpy of Vaporization: 66.697 kJ/mol; (21)Boiling Point: 332.827 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(O)C)(N(=O)=O)C(C)O
(2)InChI: InChI=1S/C5H10BrNO4/c1-3(8)5(6,4(2)9)7(10)11/h3-4,8-9H,1-2H3
(3)InChIKey: XIAMXNMLRAUKOQ-UHFFFAOYSA-N