Basic information
- Standard SMILES
O=C(CCCl)c1ccccc1- InChIKey
KTJRGPZVSKWRTJ-UHFFFAOYSA-N- Molecular formula
- C9H9ClO
- Average molar mass
- 168.62 g/mol
- Monoisotopic mass
- 168.03419259
Overview
3-chloro-1-phenyl-1-propanone is a member of acetophenones and an organochlorine compound.
Names & identifiers
- Preferred name
- 3-Chloropropiophenone
- IUPAC
- 3-chloro-1-phenylpropan-1-one
- English name
- 3-Chloropropiophenone
- Molecular formula
- C9H9ClO
- Molecular weight
- 168.62
Names & synonyms
Show more names
Database identifiers
- CAS
936-59-4- PubChem CID
- 70295
- DTXSID
DTXSID5061324- ChEBI
CHEBI:232113- UNII
- WBZ9Q23H2T
- EC Number
- 213-317-6
- Nikkaji
- J31.121I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 128
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 48 · 48-50 °C(lit.)
- Boiling point
- 113 · 113-115 °C4 mm Hg(lit.)
- Density
- 1.1115 · 1.1115 (rough estimate)
- refractive index
- 1.535 · 1.5350 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White to Pale Yellow
- Water Solubility
- Insoluble
- BRN
- 2043580 · 2043580
- Stability
- Stable. Incompatible with strong bases, strong oxidizing agents.
- InChI
- 1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
- InChIKey
- KTJRGPZVSKWRTJ-UHFFFAOYSA-N
- SMILES
- ClCCC(=O)c1ccccc1
- CAS DataBase Reference
- 936 · 936-59-4(CAS DataBase Reference)
- FDA UNII
- 9 Q23H2T · WBZ9Q23H2T
- NIST Chemistry Reference
- 1 · 1-Propanone, 3-chloro-1-phenyl-(936-59-4)
- EPA Substance Registry System
- 1 · 1-Propanone, 3-chloro-1-phenyl- (936-59-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26-24/25
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29147000 · 29147000
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 8.3% (1 of 12) of reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29147000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Uses & manufacturing
Applications
Description3-Chloropropiophenone is a chiral compound that is used as an antidepressant drug. It was first synthesized in the 1950s and has been studied extensively for its pharmacological effects. It is a racemic mixture of two enantiomers, one of which is active and the other inactive. The active enantiomer binds to serotonin receptors and inhibits the reuptake of serotonin, which leads to an increase in serotonin levels. The inactive enantiomer does not bind to serotonin receptors and does not inhibit the reuptake of serotonin. 3-Chloropropiophenone has been shown to be effective when administered at an optimum concentration of 5 milligrams per kilogram body weight.
Uses3-Chloropropiophenone is an Impurity of Fluoxetine (F597100).
Uses3-Chloropropiophenone was used in the asymmetric reduction of (S)-3-chloro-1-phenylpropanol using preheated Candida utilis cells immobilized in calcium alginate gel beads. It was also used in the synthesis of (R)-3-chloro-1-phenyl-1-propanol via asymmetric reduction using in-situ generated oxazaborolidine catalyst derived from (S)-α,α-diphenylprolinol. It is a precursor of phenyl vinyl ketone.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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