Basic information
- CAS
37612-52-5- Standard SMILES
COc1ccc(C(C)=O)cc1Cl- InChIKey
QILWOKAXHOAFOF-UHFFFAOYSA-N- Molecular formula
- C9H9ClO2
- Average molar mass
- 184.62 g/mol
- Monoisotopic mass
- 184.02910721
Names & identifiers
- Preferred name
- 3'-Chloro-4'-methoxyacetophenone
- IUPAC
- 1-(3-chloro-4-methoxyphenyl)ethanone
- English name
- 3-Chloro-4-methoxyacetophenone
- Molecular formula
- C9H9ClO2
- Molecular weight
- 184.62
Names & synonyms
3'-Chloro-4'-methoxyacetophenoneRefChem:484650625-842-137612-52-51-(3-Chloro-4-methoxyphenyl)ethanone3-Chloro-4-methoxyacetophenone1-(3-chloro-4-methoxyphenyl)ethan-1-oneMFCD04973413Ethanone, 1-(3-chloro-4-methoxyphenyl)-SCHEMBL3117163-Cl-4-CH3O-C6H3-COCH3AKOS000296239
Show more names
3'-Chloro-4'-methoxyacetophenone >1-(3-Chloro-4-methoxyphenyl)ethan-1-on3′-Chloro-4′-methoxyacetophenone, CAS 37612-52-51-(3-Chloro-4-methoxyphenyl)ethan-1-one - [C92997]
FS-13481-(3-chloro-4-methoxyphenyl) ethanoneZ331027654FT-06393881-(3-chloro-4-methoxy-phenSCHEMBL20912063-chloro-4-methoxy acetophenoneDTXSID70334480
Database identifiers
- CAS
37612-52-5- PubChem CID
- 520857
- DTXSID
DTXSID70334480- EC Number
- 625-842-1
- Nikkaji
- J99.471E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Melting point
- 74 · 74-78 °C(lit.)
- Boiling point
- 148 °C/12mmHg · 148°C/12mmHg(lit.)
- Density
- 1.176 · 1.176±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Orange to Green
- InChI
- 1S/C9H9ClO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
- InChIKey
- QILWOKAXHOAFOF-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1Cl)C(C)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (84.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (84.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29147000
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Preparation methods
PreparationObtained by oxychlorination of 4-methoxyacetophenone (2 mol) with ammonium chloride (2 mol) and oxone (2 mol) in acetonitrile at r.t. for 24 h (68%).
Upstream & downstream products
Downstream products
Suppliers61 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
13 records
Compound notes
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