4-(bromomethyl)benzoyl bromide

• ChemBase ID: 107454
• Molecular Formular: C8H6Br2O
• Molecular Mass: 277.94064
• Monoisotopic Mass: 275.87853881
• SMILES: BrCc1ccc(cc1)C(=O)Br
• Canonical SMILES: BrCc1ccc(cc1)C(=O)Br
• InChI: InChI=1S/C8H6Br2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
• InChIKey: VUYGJYAPDGKPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)benzoyl bromide
• IUPAC Traditional name: 4-(bromomethyl)benzoyl bromide
• Synonyms: p-BROMOMETHYL BENZOYL BROMIDE; 4-Bromomethyl benzoyl bromide; 对溴甲基苯甲酰溴

Database IDs

• CAS Number: 876-07-3
• MDL Number: MFCD00045026
• PubChem SID: 162093422; 24877722
• PubChem CID: 4640671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0869484
• LogD (pH = 7.4): 3.0869484
• Log P: 3.0869484
• Molar Refractivity: 52.622 cm^3
• Polarizability: 19.789774 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.)
• Boiling Point: 100-112 °C/0.5 mmHg(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35; R:36
• Safety Statements: 26-27-36/37/39; S:26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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

Product Information

• Purity: 96%
• Linear Formula: BrCH2C6H4C(O)Br

DETAILS

Sigma Aldrich - 529990

Packaging
5, 25 g in glass bottle