1-(3-bromo-4-methylphenyl)ethan-1-one

• ChemBase ID: 139336
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: Cc1ccc(cc1Br)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C9H9BrO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,1-2H3
• InChIKey: PDJLFESXPVLVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-4-methylphenyl)ethanone
• Synonyms: 1-(3-Bromo-4-methylphenyl)ethanone; 3′-Bromo-4′-methylacetophenone; 3′-溴-4′-甲基苯乙酮

Database IDs

• CAS Number: 40180-80-1
• MDL Number: MFCD02683854
• PubChem SID: 24881010; 162233584
• PubChem CID: 3309401

CALCULATED PROPERTIES

• Acid pKa: 16.138573
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8130674
• LogD (pH = 7.4): 2.8130674
• Log P: 2.8130674
• Molar Refractivity: 49.1248 cm^3
• Polarizability: 18.605652 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H9BrO

DETAILS

Sigma Aldrich - 579734

Packaging
5 g in glass bottle