1-(4-bromophenyl)-3-chloropropan-1-one

• ChemBase ID: 7340
• Molecular Formular: C9H8BrClO
• Molecular Mass: 247.51622
• Monoisotopic Mass: 245.94470456
• SMILES: C(=O)(c1ccc(cc1)Br)CCCl
• Canonical SMILES: ClCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5-6H2
• InChIKey: SYWQQEVHZPPLNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-chloropropan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-3-chloropropan-1-one
• Synonyms: 1-(4-Bromophenyl)-3-chloropropan-1-one; 4'-Bromo-3-chloropropiophenone; 4′-Bromo-3-chloropropiophenone; 4'-Bromo-3-chloropropiophenone; 4'-Bromo-3-chloropropiophenone 98%; 4'-溴-3-氯苯丙酮; 4′-溴-3-氯苯丙酮

Database IDs

• CAS Number: 31736-73-9
• EC Number: 250-784-5
• MDL Number: MFCD00018979
• Beilstein Number: 1944367
• PubChem SID: 160970647; 24878824
• PubChem CID: 95790

CALCULATED PROPERTIES

• Acid pKa: 15.362677
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0740025
• LogD (pH = 7.4): 3.0740025
• Log P: 3.0740025
• Molar Refractivity: 53.5362 cm^3
• Polarizability: 20.594942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-59 °C(lit.); 54-59°C; 57-62°C; 57-62°C

Safety Information

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

Product Information

• Purity: 95%; 98%
• Linear Formula: BrC6H4COCH2CH2Cl

DETAILS

Sigma Aldrich - 545414

Packaging
5 g in glass bottle