Basic information
- CAS
2648-61-5- Standard SMILES
O=C(c1ccccc1)C(Cl)Cl- InChIKey
CERJZAHSUZVMCH-UHFFFAOYSA-N- Molecular formula
- C8H6Cl2O
- Average molar mass
- 189.04 g/mol
- Monoisotopic mass
- 187.9795702
Names & identifiers
- Preferred name
- 2,2-Dichloroacetophenone
- IUPAC
- 2,2-dichloro-1-phenylethanone
- English name
- 2,2-Dichloroacetophenone
- Molecular formula
- C8H6Cl2O
- Molecular weight
- 189.04
Names & synonyms
2,2-Dichloroacetophenone2648-61-52,2-Dichloro-1-phenylethanoneEthanone, 2,2-dichloro-1-phenyl-Acetophenone, 2,2-dichloro-alpha,alpha-DichloroacetophenoneDTXSID10519393VJ32JJ8LHNSC-53617DTXCID8030502RefChem:80986677-377-9
Show more names
Dichloroacetylbenzene(Dichloroacetyl)benzene2,2-dichloro-acetophenonA A-DICHLOROACETOPHENONEà,à-dichloroacetophenoneBETA-DICHLOROACETOPHENONE
Phenacylidene chloride1,1-Dichloroacetophenone2,2-dichloro-1-phenylethan-1-one.alpha.,.alpha.-DichloroacetophenoneMFCD000008442,2-dichloro-1-phenyl-ethanone.omega.,.omega.-DichloroacetophenoneCHEMBL3560171
Database identifiers
- CAS
2648-61-5- PubChem CID
- 72870
- DTXSID
DTXSID1051939- ChEMBL
CHEMBL3560171- UNII
- 3VJ32JJ8LH
- EC Number
- 677-377-9
- Nikkaji
- J31.096D
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Melting point
- 20 · 20-21 °C (lit.)
- Boiling point
- 132 · 132-134 °C/13 mmHg (lit.)
- Density
- 1.34 g/mL · 1.34 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5686(lit.)
- Flash point
- 230 °F · >230 °F
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- clear liquid
- color
- Colorless to Red to Green
- BRN
- 1864186 · 1864186
- InChI
- 1S/C8H6Cl2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
- InChIKey
- CERJZAHSUZVMCH-UHFFFAOYSA-N
- SMILES
- ClC(Cl)C(C1=CC=CC=C1)=O
- CAS DataBase Reference
- 2648 · 2648-61-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 VJ32JJ8LH · 3VJ32JJ8LH
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (80%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM7175000
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 29147000
- Toxicity
- mouse,LCLo,inhalation,940mg/m3/10M (940mg/m3),National Defense Research Committee, Office of Scientific Research and Development, Progress Report.Vol. NDCrc-132, Pg. AUG1942,
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanone, 2,2-dichloro-1-phenyl-: INACTIVE
Applications
Uses2,2-Dichloroacetophenone is a useful research chemical, a PDK inhibitor in an anticancer therapy.
Upstream & downstream products
Upstream raw materials
Suppliers51 total
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]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
3 records
Compound notes
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