1-(3-bromophenyl)propan-1-one

• ChemBase ID: 88865
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: O=C(c1cc(ccc1)Br)CC
• Canonical SMILES: CCC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
• InChIKey: QSHLXVTVXQTHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)propan-1-one
• IUPAC Traditional name: 1-(3-bromophenyl)propan-1-one
• Synonyms: 3'-Bromopropiophenone; 3-Bromophenyl ethyl ketone; 3'-Bromopropiophenone; 3′-Bromopropiophenone; 3'-溴苯乙酰溴; 3′-溴苯丙酮

Database IDs

• CAS Number: 19829-31-3
• EC Number: 243-353-8
• MDL Number: MFCD00000084
• Beilstein Number: 1936736
• PubChem SID: 24851440; 162075763
• PubChem CID: 88272

CALCULATED PROPERTIES

• Acid pKa: 16.56717
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.000182
• LogD (pH = 7.4): 3.000182
• Log P: 3.000182
• Molar Refractivity: 48.7105 cm^3
• Polarizability: 18.675459 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-41°C; 38-42°C; 39-41 °C(lit.)
• Boiling Point: 144-145°C/20mm; 144-145°C/20mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: BrC6H4COC2H5

DETAILS

Sigma Aldrich - 190497

Packaging
25 g in glass bottle