1-(4-bromophenyl)pentan-1-one

• ChemBase ID: 10613
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: c1c(ccc(c1)C(=O)CCCC)Br
• Canonical SMILES: CCCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
• InChIKey: STYJKBMRWQQJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)pentan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)pentan-1-one
• Synonyms: 4′-Bromovalerophenone; 1-(4-bromophenyl)pentan-1-one; p-BROMO VALEROPHENONE; 4'-Bromovalerophenone; 4-Bromphenyl n-butyl ketone; 1-(4-Bromophenyl)pentan-1-one; 4'-Bromovalerophenone; 4′-溴苯戊酮; 4'-溴苯戊酮

Database IDs

• CAS Number: 7295-44-5
• EC Number: 230-729-1
• MDL Number: MFCD00000107
• PubChem SID: 24853238; 160973920
• PubChem CID: 81717

CALCULATED PROPERTIES

• Acid pKa: 17.148268
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8893192
• LogD (pH = 7.4): 3.8893192
• Log P: 3.8893192
• Molar Refractivity: 57.9125 cm^3
• Polarizability: 22.318007 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.); 34-36°C; 34-36°C
• Boiling Point: 168-169 °C/20 mmHg(lit.); 168-169°C/20mm; 168-169°C/20mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: true; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 98%
• Linear Formula: BrC6H4CO(CH2)3CH3

DETAILS

MP Biomedicals - 05214754

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 221414

Packaging
10 g in glass bottle