2-bromo-2-methyl-1-phenylpropan-1-one

• ChemBase ID: 90542
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: O=C(c1ccccc1)C(C)(C)Br
• Canonical SMILES: O=C(C(Br)(C)C)c1ccccc1
• InChI: InChI=1S/C10H11BrO/c1-10(2,11)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: QMOSZSHTSOWPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-methyl-1-phenylpropan-1-one
• IUPAC Traditional name: 2-bromo-2-methyl-1-phenylpropan-1-one
• Synonyms: 2-Bromo-2-methylpropiophenone 95%; α-BROMOISOBUTYROPHENONE; 2-Bromo-2-methylpropiophenone; 2-Bromoisobutyrophenone; 2-溴-2-甲基苯丙酮; 2-溴异丁酰苯

Database IDs

• CAS Number: 10409-54-8
• EC Number: 233-879-6
• MDL Number: MFCD00000124
• PubChem SID: 24891965; 162077339
• PubChem CID: 66324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2552626
• LogD (pH = 7.4): 3.2552626
• Log P: 3.2552626
• Molar Refractivity: 53.4047 cm^3
• Polarizability: 20.408619 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-148 °C/30 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.35 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5561(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-27-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 98%
• Linear Formula: C6H5COC(CH3)2Br

DETAILS

MP Biomedicals - 05209700

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B69204

Packaging
25 g in glass bottle