1,3-dibromo-5-(propan-2-yl)benzene

• ChemBase ID: 74903
• Molecular Formular: C9H10Br2
• Molecular Mass: 277.9837
• Monoisotopic Mass: 275.91492432
• SMILES: Brc1cc(cc(c1)C(C)C)Br
• Canonical SMILES: CC(c1cc(Br)cc(c1)Br)C
• InChI: InChI=1S/C9H10Br2/c1-6(2)7-3-8(10)5-9(11)4-7/h3-6H,1-2H3
• InChIKey: NZSDHAXDRSHURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-(propan-2-yl)benzene
• IUPAC Traditional name: 1,3-dibromo-5-isopropylbenzene
• Synonyms: 1,3-Dibromo-5-isopropylbenzene

Database IDs

• MDL Number: MFCD06657957
• PubChem SID: 162039821
• PubChem CID: 2761173

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.75576
• LogD (pH = 7.4): 4.75576
• Log P: 4.75576
• Molar Refractivity: 55.4944 cm^3
• Polarizability: 21.459566 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant