3-Chloropropiophenone

HCID 70295CAS 936-59-4

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

3-Chloropropiophenone936-59-43-chloro-1-phenylpropan-1-one1-Propanone, 3-chloro-1-phenyl-3-Chloro-1-phenyl-1-propanonePropiophenone, 3-chloro-WBZ9Q23H2TNSC-37238NSC-227202DTXSID5061324RefChem:436338DTXCID7048877
Show more names
B-CHLOROPROPIOPHENONENSC 37238NSC 227202JACS-936-59-4oropropiophenoneβ-Chlorpropiophenoná-chloropropiophenone
213-317-6beta-Chloropropiophenone2-Chloroethyl phenyl ketone3-Chloropropanophenone.beta.-Chloropropiophenone3-Chloro-1-Phenyl-Propan-1-OneMFCD00000990ss-chloropropiophenone

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

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

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

Safety & regulation

GHS classification

GHS Classification · 5 items

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

Regulatory InformationStatus: Active Update: 05-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18688
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
hs_code
29147000
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Propanone, 3-chloro-1-phenyl-: ACTIVE
Applications · 3 items

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.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

Related reactions

160 records

Linked notes

Loading…