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CAS No.: | 125605-10-9 |
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Name: | (R)-4-CHLORO-1,3-BUTANEDIOL |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C4H9ClO2 |
Molecular Weight: | 124.567 |
Synonyms: | 1,3-Butanediol,4-chloro-, (R)-;(R)-4-Chloro-1,3-butanediol;(3R)-4-chlorobutane-1,3-diol; |
Density: | 1.229 g/cm3 |
Boiling Point: | 270.2 °C at 760 mmHg |
Flash Point: | 117.2 °C |
PSA: | 40.46000 |
LogP: | -0.03150 |
ethyl (L)-4-chloro-3-hydroxybutyrate
(3R)-4-chloro-1,3-butanediol
Conditions | Yield |
---|---|
Stage #1: ethyl (L)-4-chloro-3-hydroxybutyrate With sodium tetrahydroborate In methanol; toluene at 20℃; for 12h; Stage #2: With hydrogenchloride; water In methanol; toluene at 10℃; | 97% |
With sodium tetrahydroborate In tetrahydrofuran at 40℃; for 5h; | 96% |
Stage #1: ethyl (L)-4-chloro-3-hydroxybutyrate With sodium tetrahydroborate In tetrahydrofuran at 20 - 40℃; for 16h; Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water at 0℃; for 0.5h; | 95% |
Stage #1: ethyl (L)-4-chloro-3-hydroxybutyrate With sodium tetrahydroborate In toluene at -5 - 5℃; for 0.5h; Inert atmosphere; Stage #2: With methanol In toluene at -5 - 25℃; |
ethyl 4-chloro-3-hydroxybutanoate
A
(3S)-4-chloro-1,3-butanediol
B
(3R)-4-chloro-1,3-butanediol
Conditions | Yield |
---|---|
With sodium tetrahydroborate In tetrahydrofuran for 1h; Heating; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
(3R)-4-chloro-1,3-butanediol
(R)-3-Hydroxytetrahydrofuran
Conditions | Yield |
---|---|
With hydrogenchloride; sodium hydroxide In methanol; water | 99.1% |
In toluene for 16h; Heating / reflux; | 88% |
With hydrogenchloride for 2h; Reflux; | 73.62 g |
4,4'-dimethoxytrityl chloride
(3R)-4-chloro-1,3-butanediol
(3R)-4-chloro-1-(bis(4-methoxyphenyl)(phenyl)methoxy)-3-butanol
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0℃; Inert atmosphere; | 90% |
p-toluenesulfonyl chloride
(3R)-4-chloro-1,3-butanediol
(R)-4-chloro-3-hydroxy-1-p-toluenesulfonyloxybutane
Conditions | Yield |
---|---|
With 2,6-dimethylpyridine at 0 - 20℃; for 15h; | 70.8% |
methyl (R)-4-chloro-3-hydroxybutyrate
p-toluenesulfonyl chloride
(3R)-4-chloro-1,3-butanediol
(R)-4-chloro-3-hydroxy-1-p-toluenesulfonyloxybutane
Conditions | Yield |
---|---|
With hydrogenchloride; triethylamine In ice-water; dichloromethane | 54% |
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The 1,3-Butanediol,4-chloro-, (3R)-, with the CAS registry number 125605-10-9, has the systematic name of (3R)-4-chlorobutane-1,3-diol. It belongs to the product categories of Chiral Compounds and Diols. And the molecular formula of the chemical is C4H9ClO2.
The characteristics of 1,3-Butanediol,4-chloro-, (3R)- are as followings: (1)ACD/LogP: -0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.29; (4)ACD/LogD (pH 7.4): -0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.47; (8)ACD/KOC (pH 7.4): 16.47; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 28.45 cm3; (15)Molar Volume: 101.3 cm3; (16)Polarizability: 11.28×10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Density: 1.229 g/cm3; (19)Flash Point: 117.2 °C; (20)Enthalpy of Vaporization: 59.03 kJ/mol; (21)Boiling Point: 270.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000914 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC[C@H](O)CCO
(2)InChI: InChI=1/C4H9ClO2/c5-3-4(7)1-2-6/h4,6-7H,1-3H2/t4-/m1/s1
(3)InChIKey: IQDXPPKWNPMHJI-SCSAIBSYBH