1-(4-bromophenyl)heptan-1-one

• ChemBase ID: 80018
• Molecular Formular: C13H17BrO
• Molecular Mass: 269.17748
• Monoisotopic Mass: 268.04627716
• SMILES: O=C(c1ccc(cc1)Br)CCCCCC
• Canonical SMILES: CCCCCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H17BrO/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10H,2-6H2,1H3
• InChIKey: LDVBFPQTLJKTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)heptan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)heptan-1-one
• Synonyms: 1-(4-bromophenyl)heptan-1-one; 1-Bromo-4-heptanoylbenzene; 1-(4-Bromophenyl)heptan-1-one; 4'-Bromoheptanophenone; 1-溴-4-n-庚酰苯

Database IDs

• CAS Number: 99474-02-9
• MDL Number: MFCD00276567
• PubChem SID: 162067138
• PubChem CID: 2775719

CALCULATED PROPERTIES

• Acid pKa: 17.10995
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7784567
• LogD (pH = 7.4): 4.7784567
• Log P: 4.7784567
• Molar Refractivity: 67.1145 cm^3
• Polarizability: 25.97267 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%