1-(3,4-dichlorophenyl)propan-1-one

• ChemBase ID: 87561
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: O=C(c1cc(c(cc1)Cl)Cl)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
• InChIKey: FKGDMSJKLIQBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)propan-1-one
• Synonyms: 1-(3,4-Dichlorophenyl)propan-1-one; 3',4'-Dichloropropiophenone; 3',4'-Dichloropropiophenone; 3′,4′-Dichloropropiophenone; 3',4'-二氯代苯丙酮; 3′,4′-二氯苯丙酮

Database IDs

• CAS Number: 6582-42-9
• EC Number: 229-511-9
• MDL Number: MFCD00000554
• PubChem SID: 162074601; 24851050
• PubChem CID: 599598

CALCULATED PROPERTIES

• Acid pKa: 16.532602
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4395185
• LogD (pH = 7.4): 3.4395185
• Log P: 3.4395185
• Molar Refractivity: 50.6973 cm^3
• Polarizability: 19.702833 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.); 44-46°C
• Boiling Point: 136-140 °C/18 mmHg(lit.); 136-140°C/18mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: Cl2C6H3COC2H5

DETAILS

Sigma Aldrich - 183415

Packaging
5 g in glass bottle