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60827-45-4

Basic Information
CAS No.: 60827-45-4
Name: (S)-(+)-3-Chloro-1,2-propanediol
Article Data: 43
Molecular Structure:
Molecular Structure of 60827-45-4 ((S)-(+)-3-Chloro-1,2-propanediol)
Formula: C3H7ClO2
Molecular Weight: 110.54
Synonyms: 1,2-Propanediol,3-chloro-, (S)-;(+)-3-Chloro-1,2-propanediol;(2S)-3-Chloro-1,2-propanediol;(S)-3-Chloro-1,2-propanediol;(S)-Monochlorohydrin;(S)-a-Chlorohydrin;S-(+)-a-Chlorohydrin;
EINECS: 202-492-4
Density: 1.322 g/cm3
Boiling Point: 213 °C at 760 mmHg
Flash Point: 113.3 °C
Solubility: Completely miscible in water
Appearance: clear yellow to orange-yellow liquid
Hazard Symbols: ToxicT
Risk Codes: 21-25-41-68-62-36/37/38-23/25
Safety: 26-28-39-45-36/37/39
Transport Information: UN 2689 6.1/PG 3
PSA: 40.46000
LogP: -0.42160
Synthetic route
(S,S)-Co(salen)

(S,S)-Co(salen)

107-98-2

1-methoxy-2-propanol

106-89-8

epichlorohydrin

62-23-7

4-nitro-benzoic acid

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
In water99%
107-05-1

3-chloroprop-1-ene

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
In Na4e(CN)610H2; water; ethyl acetate; toluene66.8%

barium D-3-chloropropane-1,2-diol-1-phosphate

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
With Dowex-50; sodium carbonate; alkaline phosphatase In water for 0.5h; Ambient temperature;57%
616-23-9

2,3-Dichloro-1-propanol

A

57090-45-6

(2R)-3-chloro-1,2-propanediol

B

60827-45-4

(S)-3-chloropropan-1,2-diol

C

(S)-1,3-dichloro-1-propanol

D

106-89-8

epichlorohydrin

Conditions
ConditionsYield
With epoxide hydrolase from Agrobacterium radiobacter AD1; halohydrin dehalogenase from Agrobacterium radiobacter AD1; Tris-SO4 buffer In water at 30℃; for 20h; pH=7.5; kinetic resolution; Further byproducts given;A n/a
B n/a
C 49.5%
D n/a
106-89-8

epichlorohydrin

A

67843-74-7

(S)-epichlorohydrin

B

57090-45-6

(2R)-3-chloro-1,2-propanediol

C

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
With water; dimeric chiral (salen)Co complex linked with Al at 20℃; for 5h; Product distribution; Further Variations:; Catalysts;A 46%
B n/a
C n/a
With water; Cr(III)-endo,endo-2,5-diaminonorbornane-salen In tetrahydrofuran at 20℃; for 42h;A 46%
B n/a
C n/a
With chiral oligo-(salen)Co(OTs) complexes; lutidinium p-toluene sulfonate; water In dichloromethane; acetonitrile at 20℃; for 11h;A 45%
B n/a
C n/a
106-89-8

epichlorohydrin

A

51594-55-9

(R)-(-)-epichlorohydrin

B

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
With (S,S)-salen-Co(III)-OAc complex; H2O (dist.) at 0℃; for 14h;A 46%
B 45%
With (S,S)-[N,N-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-diamino]cobalt(III) acetate; water In tetrahydrofuran at 0 - 4℃; for 16h;A 43%
B n/a
With (S,S)-[N,N-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-diamino]cobalt(III) acetate; water at 5℃; for 5h;
With (S,S)-[N,N-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-diamino]cobalt(III) acetate; water enantioselective reaction;
106-89-8

epichlorohydrin

A

51594-55-9

(R)-(-)-epichlorohydrin

B

57090-45-6

(2R)-3-chloro-1,2-propanediol

C

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
With (S,S)-[N,N-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-diamino]cobalt(III) acetate; water In tetrahydrofuran at 0 - 20℃;A 43%
B n/a
C n/a
With (S,S)-(salen)Co(III)-OTs; water at 0 - 4℃; for 16h;A 42.3%
B n/a
C n/a
With poly-salen-Co(III); water In tetrahydrofuran at 10℃; for 12h;
With (S,S)-[N,N-bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexane-diamino]cobalt(III) acetate; water In tetrahydrofuran at 0 - 20℃; Title compound not separated from byproducts;
106-89-8

epichlorohydrin

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
With Jacobsen's catalyst; water; acetic acid In tetrahydrofuran at 0 - 4℃; for 12h;43%

1-O-β-D-glucosyl-(2S)-3-chloropropylene glycol

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
With β-galactosidase In various solvent(s) at 35℃;

barium D-3-chloropropane-1,2-diol-1-phosphate

A

57090-45-6

(2R)-3-chloro-1,2-propanediol

B

60827-45-4

(S)-3-chloropropan-1,2-diol

Conditions
ConditionsYield
With ethanol Yield given. Yields of byproduct given;
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Specification

The 1,2-Propanediol,3-chloro-, (2S)-, with the CAS registry number 60827-45-4, is also known as S-3-Chloro-1,2-propanediol. It belongs to the product categories of Chiral Compounds; Diols; Chiral; API intermediates; Chiral Compound. Its EINECS registry number is 202-492-4. This chemical's molecular formula is C3H7ClO2 and molecular weight is 110.54. Its IUPAC name is called (2S)-3-chloropropane-1,2-diol. This chemical's classification code is Reproductive Effect. In addition, it is clear yellow to orange-yellow liquid. The product should be sealed and stored in cool and dry place. What's more, it can be used for the synthesis of chiral reagents and pharmaceutical intermediates.

Physical properties of 1,2-Propanediol,3-chloro-, (2S)-: (1)ACD/LogP: -0.76; (2)ACD/LogD (pH 5.5): -0.76; (3)ACD/LogD (pH 7.4): -0.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.21; (7)ACD/KOC (pH 7.4): 9.21; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.473; (12)Molar Refractivity: 23.82 cm3; (13)Molar Volume: 84.8 cm3; (14)Surface Tension: 45.8 dyne/cm; (15)Density: 1.303 g/cm3; (16)Flash Point: 113.3 °C; (17)Enthalpy of Vaporization: 52.26 kJ/mol; (18)Boiling Point: 213 °C at 760 mmHg; (19)Vapour Pressure: 0.0374 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(CCl)O)O
(2)Isomeric SMILES: C([C@@H](CCl)O)O
(3)InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1
(4)InChIKey: SSZWWUDQMAHNAQ-GSVOUGTGSA-N