1,3-bis(bromomethyl)-5-methylbenzene

• ChemBase ID: 85278
• Molecular Formular: C9H10Br2
• Molecular Mass: 277.9837
• Monoisotopic Mass: 275.91492432
• SMILES: BrCc1cc(cc(c1)CBr)C
• Canonical SMILES: BrCc1cc(CBr)cc(c1)C
• InChI: InChI=1S/C9H10Br2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4H,5-6H2,1H3
• InChIKey: AKDWRXXKHRUFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(bromomethyl)-5-methylbenzene
• IUPAC Traditional name: 1,3-bis(bromomethyl)-5-methylbenzene
• Synonyms: alpha,alpha'-Dibromomesitylene; 3,5-Bis(bromomethyl)toluene; 1,3-Bis(bromomethyl)-5-methylbenzene; 3,5-Bis(bromomethyl)toluene; 1,3-Bis(bromomethyl)-5-methylbenzene; 3,5-二(溴甲基)甲苯

Database IDs

• CAS Number: 19294-04-3
• MDL Number: MFCD00182480
• PubChem SID: 162072394
• PubChem CID: 316162

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0321417
• LogD (pH = 7.4): 4.0321417
• Log P: 4.0321417
• Molar Refractivity: 56.8 cm^3
• Polarizability: 21.282873 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C; 64-67°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%