methyl 4-bromo-2-(bromomethyl)benzoate

• ChemBase ID: 67517
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: C(=O)(c1c(cc(cc1)Br)CBr)OC
• Canonical SMILES: COC(=O)c1ccc(cc1CBr)Br
• InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3
• InChIKey: SGFACFBLUAWICV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2-(bromomethyl)benzoate
• IUPAC Traditional name: methyl 4-bromo-2-(bromomethyl)benzoate
• Synonyms: Methyl 4-bromo-2-bromomethylbenzoate; 4-Bromo-2-(bromomethyl)benzoic acid methyl ester; Methyl 4-bromo-2-(bromomethyl)benzoate; Methyl 4-bromo-2-bromomethyl-benzoate; METHYL 4-BROMO-2-(BROMOMETHYL)BENZOATE; 4-溴-2-(溴甲基)苯甲酸甲酯

Database IDs

• CAS Number: 78471-43-9
• MDL Number: MFCD04114319
• PubChem SID: 162033252
• PubChem CID: 22031079

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5182128
• LogD (pH = 7.4): 3.5182128
• Log P: 3.5182128
• Molar Refractivity: 58.5565 cm^3
• Polarizability: 22.409761 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 96%; 98%