2-bromo-5-methoxybenzoyl chloride

• ChemBase ID: 84208
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: O=C(c1cc(ccc1Br)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)C(=O)Cl)Br
• InChI: InChI=1S/C8H6BrClO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3
• InChIKey: RZCQJXVXRYIJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxybenzoyl chloride
• IUPAC Traditional name: 2-bromo-5-methoxybenzoyl chloride
• Synonyms: 2-bromo-5-methoxybenzene-1-carbonyl chloride; 6-Bromo-m-anisoyl chloride; 2-Bromo-5-methoxybenzoyl chloride; 2-溴-5-甲氧基苯甲酰氯

Database IDs

• CAS Number: 56658-04-9
• MDL Number: MFCD00219937
• PubChem SID: 162071324
• PubChem CID: 2781656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7752397
• LogD (pH = 7.4): 2.7752397
• Log P: 2.7752397
• Molar Refractivity: 51.2587 cm^3
• Polarizability: 19.58726 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-177°C/15mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%