1-(4-bromophenyl)propan-1-one

• ChemBase ID: 73822
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: Brc1ccc(cc1)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: UOMOSYFPKGQIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)propan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)propan-1-one
• Synonyms: 1-(4-Bromophenyl)propan-1-one; 4'-Bromopropiophenone; 4′-Bromopropiophenone; 4'-Bromopropiophenone; 4′-溴苯丙酮; 4'-溴苯丙酮

Database IDs

• CAS Number: 10342-83-3
• EC Number: 233-745-7
• MDL Number: MFCD00000106
• Beilstein Number: 1210311
• PubChem SID: 162038741; 24892033
• PubChem CID: 66312

CALCULATED PROPERTIES

• Acid pKa: 16.646166
• 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: 18.675259 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.); 45-47°C; 45-47°C
• Boiling Point: 129-131°C/7mm; 138-140 °C/14 mmHg(lit.); 138-140°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: BrC6H4COC2H5

DETAILS

Sigma Aldrich - B79706

Packaging
25 g in glass bottle