methyl 2-bromo-5-chlorobenzoate

• ChemBase ID: 79505
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: Clc1cc(c(cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1Br
• InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
• InChIKey: BIECSXCXIXHDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-chlorobenzoate
• IUPAC Traditional name: methyl 2-bromo-5-chlorobenzoate
• Synonyms: Methyl 2-bromo-5-chlorobenzoate; 2-Bromo-5-chlorobenzoic acid methyl ester; Methyl 2-bromo-5-chlorobenzoate; 2-溴-5-氯苯甲酸甲酯

Database IDs

• CAS Number: 27007-53-0
• MDL Number: MFCD00144763
• PubChem SID: 162044268
• PubChem CID: 280500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.34952
• LogD (pH = 7.4): 3.34952
• Log P: 3.34952
• Molar Refractivity: 50.5109 cm^3
• Polarizability: 19.609127 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%