2-Chloro-1-(3,4-dimethylphenyl)ethanone
Basic information
- CAS
50690-08-9- Standard SMILES
Cc1ccc(C(=O)CCl)cc1C- InChIKey
DFSBSZYRJJTTDU-UHFFFAOYSA-N- Molecular formula
- C10H11ClO
- Average molar mass
- 182.64 g/mol
- Monoisotopic mass
- 182.0498427
Names & identifiers
- Preferred name
- 2-Chloro-1-(3,4-dimethylphenyl)ethanone
- IUPAC
- 2-chloro-1-(3,4-dimethylphenyl)ethanone
- English name
- Ethanone, 2-chloro-1-(3,4-dimethylphenyl)- (9CI)
- Molecular formula
- C10H11ClO
- Molecular weight
- 182.65
Names & synonyms
2-chloro-1-(3,4-dimethylphenyl)ethanone50690-08-92-chloro-1-(3,4-dimethylphenyl)ethan-1-oneMFCD03966857Ethanone, 2-chloro-1-(3,4-dimethylphenyl)- (9CI)SCHEMBL8424293DTXSID60368431ALBB-008717STK501067AKOS000115729SY0822752-chloro-1-(3,4-dimethylphenyl)-1-ethanone
Show more names
Ethanone,2-chloro-1-(3,4-diMethylphenyl)-2-chloro-1-(3,4-dimethylphenyl)ethanone(SALTDATA: FREE)
EN300-02021VU0549380-1G78653F3115812-Chloro-1-(3,4-dimethylphenyl)ethanone, AldrichCPRZ56891233F9995-0447
Database identifiers
- CAS
50690-08-9- PubChem CID
- 2392250
- DTXSID
DTXSID60368431- EC Number
- 172-396-4
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 76 · 76-77 °C
- Boiling point
- 287.8 · 287.8±25.0 °C(Predicted)
- Density
- 1.107 · 1.107±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- form
- solid
- Appearance
- White to light yellow Solid
- InChI
- 1S/C10H11ClO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
- InChIKey
- DFSBSZYRJJTTDU-UHFFFAOYSA-N
- SMILES
- ClCC(=O)c1cc(c(cc1)C)C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- Hazard Codes
- Xi
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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