3-bromobenzoyl chloride

• ChemBase ID: 90367
• Molecular Formular: C7H4BrClO
• Molecular Mass: 219.46306
• Monoisotopic Mass: 217.91340443
• SMILES: O=C(c1cc(ccc1)Br)Cl
• Canonical SMILES: Brc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C7H4BrClO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
• InChIKey: PBOOZQFGWNZNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzoyl chloride
• IUPAC Traditional name: 3-bromobenzoyl chloride
• Synonyms: m-Bromobenzoyl chloride; 3-Bromobenzoyl chloride; 3-Bromobenzoyl chloride; 3-溴苯甲酰氯

Database IDs

• CAS Number: 1711-09-7
• EC Number: 216-978-9
• MDL Number: MFCD00000669
• Beilstein Number: 1635505
• PubChem SID: 24855701; 162077182
• PubChem CID: 74377

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: 17.019573 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 247-251°C; 74-75 °C/0.5 mmHg(lit.); 74-75°C/0.5mm
• Flash Point: 107 °C; 107°C; 107°C(224°F); 224.6 °F
• Density: 1.66; 1.662 g/mL at 25 °C(lit.); 1.666
• Refractive Index: 1.5950; n20/D 1.595(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive
• 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: 23-26-36/37/39-45; 26-36/37/39-45
• 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: 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: ≥98.0% (HPLC/T); 98%
• Grade: purum
• Linear Formula: BrC6H4COCl

DETAILS

Sigma Aldrich - 259314

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 16440

Caution
may discolor to dark on storage