methyl 5-bromo-4-chloro-2-methoxybenzoate

• ChemBase ID: 75748
• Molecular Formular: C9H8BrClO3
• Molecular Mass: 279.51502
• Monoisotopic Mass: 277.9345338
• SMILES: Clc1cc(c(cc1Br)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(Br)c(cc1OC)Cl
• InChI: InChI=1S/C9H8BrClO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,1-2H3
• InChIKey: PEPILDJCUDNKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-chloro-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-bromo-4-chloro-2-methoxybenzoate
• Synonyms: 4-Bromo-5-chloro-2-(methoxycarbonyl)anisole; Methyl 5-bromo-4-chloro-o-anisate; Methyl 5-bromo-4-chloro-2-methoxybenzoate

Database IDs

• CAS Number: 951885-11-3
• MDL Number: MFCD09800923
• PubChem SID: 162040666
• PubChem CID: 26370082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1918488
• LogD (pH = 7.4): 3.1918488
• Log P: 3.1918488
• Molar Refractivity: 56.9741 cm^3
• Polarizability: 22.194384 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive