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Ethyl S-4-chloro-3-hydroxybutyrate structure
Ethyl S-4-chloro-3-hydroxybutyrate structure

Ethyl S-4-chloro-3-hydroxybutyrate

Iupac Name:ethyl (3S)-4-chloro-3-hydroxybutanoate
CAS No.: 86728-85-0
Molecular Weight:166.601
Modify Date.: 2022-11-22 15:40
Introduction: Atorvastatin Intermediate Ethyl S-4-chloro-3-hydroxybutyrateSupplier View more+
1. Names and Identifiers
1.1 Name
Ethyl S-4-chloro-3-hydroxybutyrate
1.2 Synonyms

(-)-ETHYL (S)-4-CHLORO-3-HYDROXYBUTYRATE (-)-Ethyl 4-chloro-3-hydroxybutyrate (3S)-4-Chloro-3-hydroxybutyric acid ethyl ester (S)-(-)-4-Chloro-3-hydroxybutyric acid ethyl ester (S)-4-Chloro-3-hydroxybutanoic acid ethyl ester (S)-4-Chloro-3-hydroxybutyric Acid Ethyl Ester Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (3S)- Butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (S)- Ethyl (3S)-4-chloro-3-hydroxybutanoate Ethyl (3S)-4-chloro-3-hydroxybutyrate ETHYL (S)-(-)-4-CHLORO-3-HYDROXYBUTANOATE ETHYL (S)-(-)-4-CHLORO-3-HYDROXYBUTYRATE Ethyl (S)-(+)-4-chloro-3-hydroxybutanoate ETHYL (S)-4-CHLORO-3-HYDROXYBUTANOATE ETHYL (S)-4-CHLORO-3-HYDROXYBUTYRATE Ethyl (S)-γ-chloro-β-hydroxybutyrate ethyl()-4-chloro-3-hydroxybutanoate Ethyl(S)-4-chloro-3-hydroxybutylate S-4-Chloro-3-hydroxybutyrate

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1.3 CAS No.
86728-85-0
1.4 CID
7019277
1.5 Molecular Formula
C6H11ClO3 (isomer)
1.6 Inchi
InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
1.7 InChIkey
ZAJNMXDBJKCCAT-YFKPBYRVSA-N
1.8 Canonical Smiles
CCOC(=O)CC(CCl)O
1.9 Isomers Smiles
CCOC(=O)C[C@@H](CCl)O
2. Properties
2.1 Density
1.19
2.1 Boiling point
93-95℃ (5 mmHg)
2.1 Refractive index
1.4515-1.4535
2.1 Flash Point
109℃
2.1 Precise Quality
166.04000
2.1 PSA
46.53000
2.1 logP
0.53930
2.1 Appearance
clear liquid
2.2 Storage
Keep Cold.
2.3 Chemical Properties
Colorless to light yellow liqui
2.4 Color/Form
Clear colorless to yellow
2.5 pKa
13.23±0.20(Predicted)
2.6 Water Solubility
Soluble
2.7 StorageTemp
Refrigerator
3. Use and Manufacturing
3.1 Usage
Atorvastatin Intermediate Ethyl S-4-chloro-3-hydroxybutyrateSupplier
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
R41
4.1 Safety Statements
S26;S39
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H318
4.1 RIDADR
2810
4.1 Caution Statement
P280-P305 + P351 + P338
4.1 WGK Germany
3
4.1 Specification

The IUPAC name?of this chemical is?ethyl (3S)-4-chloro-3-hydroxybutanoate. With?the?CAS registry number 86728-85-0,?it is also named as butanoic acid, 4-chloro-3-hydroxy-, ethyl ester, (3R)-.?The product's categories are?Alcohols, Hydroxy Esters and Derivatives; Chiral Compounds; Starting Raw Materials & Intermediates; Chiral Building Blocks; Simple Alcohols (Chiral); Synthetic Organic Chemistry; Esters; Organic Building Blocks. It is?colorless to light yellow liquid which?should avoid oxidizer, alkali, acid, amine, alcohol and thiol. Asits usage, Ethyl S-4-chloro-3-hydroxybutyrate can be used as?intermediate of atorvastatin calcium and?atorvastatin. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of Ethyl S-4-chloro-3-hydroxybutyrate can be summarized as:?(1)ACD/LogP: 0.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1.05; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 36.08; (8)ACD/KOC (pH 7.4): 36.08; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.453; (13)Molar Refractivity: 37.96 cm3; (14)Molar Volume: 140.3 cm3; (15)Polarizability: 15.04×10-24 cm3; (16)Surface Tension: 37.8 dyne/cm; (17)Enthalpy of Vaporization: 58.21 kJ/mol; (18)Vapour Pressure: 0.00145 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 166.039672; (21)MonoIsotopic Mass: 166.039672; (22)Topological Polar Surface Area: 46.5; (23)Heavy Atom Count: 10; (24)Complexity: 105.

When you are using this chemical, please be cautious about it as the following:
?It?has serious damage to the eyes.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable protective clothing and?eye / face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:ClC[C@H](O)CC(=O)OCC
2.?InChI:InChI=1/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1
3.?InChIKey:ZAJNMXDBJKCCAT-RXMQYKEDBN

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight: 166.601g/mol
  • Molecular Formula: C6H11ClO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.4
  • Exact Mass: 166.0396719
  • Monoisotopic Mass: 166.0396719
  • Complexity: 105
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 46.5
  • Heavy Atom Count: 10
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAACBeggEICCAAABgAIAACQCAAAAAAAAAAAAAEAAwAAEBQBAAACQAAFIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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