ethyl 2-bromo-2-(4-bromophenyl)acetate

• ChemBase ID: 142200
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: CCOC(=O)C(c1ccc(cc1)Br)Br
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)Br)Br
• InChI: InChI=1S/C10H10Br2O2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2H2,1H3
• InChIKey: PPRAWWBOUOBAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-(4-bromophenyl)acetate
• IUPAC Traditional name: ethyl 2-bromo-2-(4-bromophenyl)acetate
• Synonyms: Ethyl 2-bromo-(4-bromophenyl)acetate; Α,4-二溴苯乙酸乙酯

Database IDs

• CAS Number: 77143-76-1
• MDL Number: MFCD09953497
• PubChem SID: 24882950; 162236430
• PubChem CID: 12754876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7073774
• LogD (pH = 7.4): 3.7073774
• Log P: 3.7073774
• Molar Refractivity: 61.8788 cm^3
• Polarizability: 24.224598 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.642 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5710(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10Br2O2

DETAILS

Sigma Aldrich - 638579

Packaging
5 g in glass bottle