2-bromobenzoyl chloride

• ChemBase ID: 84022
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: O=C(c1ccccc1Br)Cl
• Canonical SMILES: ClC(=O)c1ccccc1Br
• InChI: InChI=1S/C7H4BrClO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H
• InChIKey: NZCKTGCKFJDGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzoyl chloride
• IUPAC Traditional name: 2-bromo-benzoyl chloride
• Synonyms: 2-Bromobenzoyl chloride; 2-Bromobenzoyl chloride; 2-溴苯甲酰氯

Database IDs

• CAS Number: 7154-66-7
• EC Number: 230-507-4
• MDL Number: MFCD00000655
• Beilstein Number: 508506
• PubChem SID: 162071138; 24891879; 24850069
• PubChem CID: 23542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.932911
• LogD (pH = 7.4): 2.932911
• Log P: 2.932911
• Molar Refractivity: 44.7955 cm^3
• Polarizability: 17.022503 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10°C; 8-10 °C(lit.)
• Boiling Point: 245 °C(lit.); 245°C
• Flash Point: 107°C(224°F); 113 °C; 235.4 °F
• Density: 1.674; 1.679 g/mL at 25 °C(lit.)
• Refractive Index: 1.5960; n20/D 1.597; n20/D 1.597(lit.)

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• RTECS: DM6635000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Grade: purum
• Linear Formula: BrC6H4COCl

DETAILS

Sigma Aldrich - B59179

Packaging
10, 50 g in glass bottle