4-bromobenzoyl chloride

• ChemBase ID: 89633
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: O=C(c1ccc(cc1)Br)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C7H4BrClO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
• InChIKey: DENKGPBHLYFNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzoyl chloride
• IUPAC Traditional name: benzoyl chloride, 4-bromo-
• Synonyms: p-BROMOBENZOYL CHLORIDE; 4-Bromobenzoyl chloride; 4-Bromobenzoyl chloride; 4-溴苯甲酰氯

Database IDs

• CAS Number: 586-75-4
• EC Number: 209-580-1
• MDL Number: MFCD00000683
• Beilstein Number: 636641
• PubChem SID: 162076498; 24891881; 24850078
• PubChem CID: 68515

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.932911
• Log P: 2.932911
• Molar Refractivity: 44.7955 cm^3
• Polarizability: 17.019352 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.932911

PROPERTIES

Physical Property

• Melting Point: 36-39 °C; 36-39 °C(lit.); 36-42°C; 38-42°C; 40-41°C
• Boiling Point: 174 °C/102 mmHg(lit.); 174°C; 174°C/102mm; 246°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3096
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37; R:34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• 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: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: BrC6H4COCl

DETAILS

MP Biomedicals - 05209256

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B59209

Packaging
10, 25 g in glass bottle