Basic information
- CAS
86728-85-0- Standard SMILES
CCOC(=O)C[C@H](O)CCl- InChIKey
ZAJNMXDBJKCCAT-YFKPBYRVSA-N- Molecular formula
- C6H11ClO3
- Average molar mass
- 166.6 g/mol
- Monoisotopic mass
- 166.03967189
Names & identifiers
- Preferred name
- Ethyl (3S)-4-chloro-3-hydroxybutanoate
- IUPAC
- ethyl (3S)-4-chloro-3-hydroxybutanoate
- English name
- Ethyl S-4-chloro-3-hydroxybutyrate
- Molecular formula
- C6H11ClO3
- Molecular weight
- 166.6
Names & synonyms
86728-85-0ethyl (3S)-4-chloro-3-hydroxybutanoateDTXSID00427096RefChem:138454DTXCID90377930ethyl s-4-chloro-3-hydroxybutyrateethyl (S)-4-chloro-3-hydroxybutanoateEthyl (S)-(-)-4-chloro-3-hydroxybutyrateEthyl (S)-4-Chloro-3-hydroxybutyrateMFCD00211241(S)-4-Chloro-3-hydroxybutyric Acid Ethyl Esterethyl (S)-(-)-4-chloro-3-hydroxybutanoate
Show more names
SECHBAST-4PEFC-026(S)-(?)-4-chL(S)-Ethyl 4-chloro-3-oro-3-hydroxybutyrate4-chloro-3-hydroxyhexanoate
(S)-Ethyl 4-chloro-3-hydroxybutanoate(-)-ETHYL (S)-4-CHLORO-3-HYDROXYBUTYRATERosuvastatin Impurity 60ethyl (3S)-4-chloro-3-hydroxy-butanoate(S)-4-Chloro-3-hydroxy-n-butyric Acid Ethyl Ester4LVQ2A7DDJ(3s)-4-chloro-3-hydroxybutyric acid ethyl esterSCHEMBL96394
Database identifiers
- CAS
86728-85-0- PubChem CID
- 7019277
- DTXSID
DTXSID00427096- UNII
- 4LVQ2A7DDJ
- EC Number
- 617-912-5
- Nikkaji
- J455.989D
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 105
Physicochemical properties
- alpha
- -14.5 · -14.5 º (c=neat)
- Boiling point
- 93 · 93-95 °C5 mm Hg(lit.)
- Density
- 1.19 g/mL · 1.19 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.453(lit.)
- Flash point
- 109 °C · 109 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Liquid
- pka
- 13.23 · 13.23±0.20(Predicted)
- color
- Clear colorless to yellow
- optical activity
- 23 · [α]23/D 14°, neat
- BRN
- 4657170 · 4657170
- InChI
- InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
- InChIKey
- ZAJNMXDBJKCCAT-YFKPBYRVSA-N
- SMILES
- C(OCC)(=O)C[C@H](O)CCl
- CAS DataBase Reference
- 86728 · 86728-85-0(CAS DataBase Reference)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,Xn
- Risk Statements
- 41 · 41-22
- Safety Statements
- 26 · 26-36-39
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29181990 · 29181990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2810
- hs_code
- 29181990
- risk_code
- 41-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesAtorvastatin Intermediate
UsesEthyl (S)-()-4-chloro-3-hydroxybutyrate can be used as a starting material in the synthesis of 4-amino-3-hydroxybutyric acid, a compound of pharmacological importance.
General DescriptionEthyl (S)-4-chloro-3-hydroxybutanoate is a chiral intermediate generally used to prepare atorvastatin, a cholesterol-lowering drug.
Upstream & downstream products
Upstream raw materials
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Related reactions
36 records
Compound notes
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