问题：求助：有谁知道这种物质的物性数据
类型：求助 (悬赏分:3分)
提问：wg8056
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版块：有机化学问题(jimuwei,fpcwin1211,netpanda,yjgzfl,Ftian,)
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时间：2006-11-10 18:10:18 编辑加入/取消收藏订制/取消短消息举报该贴

2-溴-4-甲基-5-硝基吡啶的物性数据

回复人：天涯9,▲▲▲ (向同行学习) 时间：2006-11-10 18:51:12 编辑	1楼
cas:23056-47-5 电脑速度太慢,没查到msds

回复人：芦芦,▲ () 时间：2006-11-12 10:43:29 编辑

2楼

Molecular Weight: 217.02 g/mol
Molecular Formula: C6H5BrN2O2

XLogP: 2.006

Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Rotatable Bond Count: 0

Descriptors Computed from Structure:
--------------------------------------------------------------------------------
IUPAC Name: 2-bromo-4-methyl-5-nitro-pyridine
Canonical SMILES: CC1=CC(=NC=C1[N+](=O)[O-])Br
InChI: InChI=1/C6H5BrN2O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,1H3

这是在emoleculs 上查的

回复人：bbyybb0401,▲ () 时间：2006-11-12 14:59:53 编辑

3楼

umber: 23056-47-5
_

Formula: C6 H5 Br N2 O2

CA Index Name: Pyridine, 2-bromo-4-methyl-5-nitro- (9CI)

Property Value Condition Note
Bioconcentration 10.8 pH 1 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 2 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 3 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 4 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 5 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 6 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 7 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 8 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 9 (2)
Factor Temp: 25 癈
Bioconcentration 10.8 pH 10 (2)
Factor Temp: 25 癈
Boiling Point 294.2?5.0 癈 Press: 760 Torr (2)
Density 1.709?.06 g/cm3 Temp: 20 癈 (2)
Press: 760 Torr
Enthalpy of 51.25?.0 kJ/mol Press: 760 Torr (2)
Vaporization
Flash Point 131.8?5.9 癈 (2)
Freely Rotatable Bonds 1 (2)
H Acceptors 4 (2)
H Donors 0 (2)
H Donor/Acceptor Sum 4 (2)
Koc 190 pH 1 (2)
Temp: 25 癈
Koc 190 pH 2 (2)
Temp: 25 癈
Koc 190 pH 3 (2)
Temp: 25 癈
Koc 190 pH 4 (2)
Temp: 25 癈
Koc 190 pH 5 (2)
Temp: 25 癈
Koc 190 pH 6 (2)
Temp: 25 癈
Koc 190 pH 7 (2)
Temp: 25 癈
Koc 190 pH 8 (2)
Temp: 25 癈
Koc 190 pH 9 (2)
Temp: 25 癈
Koc 190 pH 10 (2)
Temp: 25 癈
logD 1.66 pH 1 (2)
Temp: 25 癈
logD 1.66 pH 2 (2)
Temp: 25 癈
logD 1.66 pH 3 (2)
Temp: 25 癈
logD 1.66 pH 4 (2)
Temp: 25 癈
logD 1.66 pH 5 (2)
Temp: 25 癈
logD 1.66 pH 6 (2)
Temp: 25 癈
logD 1.66 pH 7 (2)
Temp: 25 癈
logD 1.66 pH 8 (2)
Temp: 25 癈
logD 1.66 pH 9 (2)
Temp: 25 癈
logD 1.66 pH 10 (2)
Temp: 25 癈
logP 1.660?.314 Temp: 25 癈 (2)
Mass Intrinsic Solubility Slightly Soluble Temp: 25 癈 (2)
(4.6 g/L)
Mass Solubility Slightly Soluble pH 1 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 2 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 3 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 4 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 5 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 6 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 7 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 8 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 9 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble pH 10 (2)
(4.6 g/L) Temp: 25 癈
Mass Solubility Slightly Soluble Unbuffered (2)
(4.6 g/L) Water
pH 7.00
Temp: 25 癈
Molar Intrinsic Slightly Soluble Temp: 25 癈 (2)
Solubility (0.021 mol/L)
Molar Solubility Slightly Soluble pH 1 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 2 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 3 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 4 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 5 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 6 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 7 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 8 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 9 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble pH 10 (2)
(0.021 mol/L) Temp: 25 癈
Molar Solubility Slightly Soluble Unbuffered (2)
(0.021 mol/L) Water
pH 7.00
Temp: 25 癈
Molar Volume 126.9?.0 cm3/mol Temp: 20 癈 (2)
Press: 760 Torr
Molecular Weight 217.02 (2)
pKa -2.59?.18 Most Basic (2)
Temp: 25 癈
Polar Surface Area 58.7 A2 (2)
Vapor Pressure 2.88E-3 Torr Temp: 25 癈 (2)

Notes:
(2) Calculated using Advanced Chemistry Development (ACD/Labs) Software V8.14 for Solaris (?1994-2006 ACD/Labs)

Database: REGISTRY

回复人：wg8056,▲ (化学专业人员) 时间：2006-11-13 16:46:12 编辑	4楼
3楼给出的答案怎么看不懂？

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