2-bromo-1-(naphthalen-2-yl)ethan-1-one

• ChemBase ID: 42087
• Molecular Formular: C12H9BrO
• Molecular Mass: 249.10326
• Monoisotopic Mass: 247.98367691
• SMILES: c1(cc2c(cc1)cccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
• InChIKey: YHXHHGDUANVQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(naphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(naphthalen-2-yl)ethanone
• Synonyms: 2-Bromo-1-(2-naphthyl)-1-ethanone; α-BROMO-2-ACETYL NAPHTHALENE; Bromomethyl 2-naphthyl ketone; 2-Bromo-2′-acetonaphthone; 2-bromo-1-(naphthalen-2-yl)ethanone; 2-Bromo-2'-acetonaphthone; 2-(Bromoacetyl)naphthalene; 2-萘基溴甲基酮; 2-溴-2′-萘乙酮; 2-(溴乙酰基)萘

Database IDs

• CAS Number: 613-54-7
• EC Number: 210-348-7
• MDL Number: MFCD00004109
• Beilstein Number: 639153
• PubChem SID: 162046850; 24846689
• PubChem CID: 69179

CALCULATED PROPERTIES

• Acid pKa: 15.426775
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2432091
• LogD (pH = 7.4): 3.2432091
• Log P: 3.2432091
• Molar Refractivity: 60.6477 cm^3
• Polarizability: 24.133566 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-84°C; 80-85°C; 82-84 °C(lit.); 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-36/37; R:36/37/38
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: >95%; 98%; 99%
• Linear Formula: C10H7COCH2Br

DETAILS

MP Biomedicals - 05223733

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 105120

Packaging
5 g in glass bottle