Basic information
- CAS
22422-21-5- Standard SMILES
Cc1ccc(C(=O)CCCl)cc1- InChIKey
DAOWEVLVOUMCEY-UHFFFAOYSA-N- Molecular formula
- C10H11ClO
- Average molar mass
- 182.64 g/mol
- Monoisotopic mass
- 182.04984265
Names & identifiers
- Preferred name
- 3-Chloro-1-(4-methylphenyl)propan-1-one
- IUPAC
- 3-chloro-1-(4-methylphenyl)propan-1-one
- English name
- β-Chloro-4-methylpropiophenone
- Molecular formula
- C10H11ClO
- Molecular weight
- 182.65
Names & synonyms
3-chloro-1-(4-methylphenyl)propan-1-oneRefChem:499609665-007-922422-21-54'-Methyl-3-chloropropiophenone3-Chloro-1-(p-tolyl)propan-1-one3-Chloro-4'-methylpropiophenoneMFCD000281953-Chloro-1-(p-tolyl)-1-propanoneSTL133418AKOS0057444613-chloro-1-(4-methylphenyl)-1-propanone
Show more names
Dapoxetine Impurity02β-Chloro-4-methylpropiophenone3-Chlor-1-(4-methylphenyl)propan-1-on3-CHLORO-1-(4-METHYLPHENYL)-1-OXOPROPANE
Dapoxetine Impurity 313-Chloro-1-p-tolylpropan-1-oneAM857NSC36075SCHEMBL2337097DTXSID50284176XAA42221NSC-36075
Database identifiers
- CAS
22422-21-5- PubChem CID
- 235084
- DTXSID
DTXSID50284176- EC Number
- 665-007-9
- Nikkaji
- J964.381H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 77 · 77-80 °C
- Boiling point
- 288.1 · 288.1±23.0 °C(Predicted)
- Density
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- solid
- color
- White to off-white
- InChI
- InChI=1S/C10H11ClO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6-7H2,1H3
- InChIKey
- DAOWEVLVOUMCEY-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(C)C=C1)(=O)CCCl
- CAS DataBase Reference
- 22422 · 22422-21-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- hs_code
- 2914409000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses3-chloro-1-(4-methylphenyl)propan-1-one is a reagent used in the synthesis of Mannich base-type derivatives which can be used in the treatment of chagas disease.
Upstream & downstream products
Downstream products
Suppliers69 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
7 records
Compound notes
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