1,5-dibromo-2-methoxy-4-methylbenzene

• ChemBase ID: 8710
• Molecular Formular: C8H8Br2O
• Molecular Mass: 279.95652
• Monoisotopic Mass: 277.89418888
• SMILES: Brc1c(cc(c(c1)Br)C)OC
• Canonical SMILES: COc1cc(C)c(cc1Br)Br
• InChI: InChI=1S/C8H8Br2O/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
• InChIKey: CDLNHQVKSMDSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dibromo-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1,5-dibromo-2-methoxy-4-methylbenzene
• Synonyms: 2,4-Dibromo-5-methoxytoluene; 1,5-Dibromo-2-methoxy-4-methylbenzene

Database IDs

• CAS Number: 5456-94-0
• MDL Number: MFCD00017771
• PubChem SID: 160972017
• PubChem CID: 138512

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.866501
• LogD (pH = 7.4): 3.866501
• Log P: 3.866501
• Molar Refractivity: 52.808 cm^3
• Polarizability: 20.454712 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%